GENERAL INFO

Title: 000068998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1534.67664707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1531 -2.4646 -3.1980 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9740 -147.9269 -163.7741 -2.5747 0.4329 -3.3164

JOB |

Energies

Energy Value Units
SCF Done: -1534.67663948 Eh
Zero-point correction 0.421577 Eh
Thermal correction to Energy 0.448291 Eh
Thermal correction to Enthalpy 0.449235 Eh
Thermal correction to Gibbs Free Energy 0.363112 Eh
Sum of electronic and zero-point Energies -1534.255063 Eh
Sum of electronic and thermal Energies -1534.228349 Eh
Sum of electronic and thermal Enthalpies -1534.227405 Eh
Sum of electronic and thermal Free Energies -1534.313528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4289 -2.5619 3.0936 4.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5213 -147.2289 -163.1184 4.2672 -0.1152 3.5079

Report data Creative Commons License
This HTML file Creative Commons License