GENERAL INFO

Title: 000203348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -983.160683520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9964 -0.7080 -0.9946 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7339 -140.1894 -140.5601 0.6225 -5.7737 4.6113

JOB |

Energies

Energy Value Units
SCF Done: -983.160501620 Eh
Zero-point correction 0.434821 Eh
Thermal correction to Energy 0.456993 Eh
Thermal correction to Enthalpy 0.457937 Eh
Thermal correction to Gibbs Free Energy 0.381448 Eh
Sum of electronic and zero-point Energies -982.725681 Eh
Sum of electronic and thermal Energies -982.703509 Eh
Sum of electronic and thermal Enthalpies -982.702564 Eh
Sum of electronic and thermal Free Energies -982.779054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1020 0.6165 0.8216 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5546 -139.4639 -140.5240 0.4196 6.4364 5.0483

Report data Creative Commons License
This HTML file Creative Commons License