GENERAL INFO

Title: 000046676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.88426423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 1.2240 1.2375 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8162 -133.5314 -145.7468 -3.4329 -2.1163 8.5635

JOB |

Energies

Energy Value Units
SCF Done: -1017.88426468 Eh
Zero-point correction 0.387660 Eh
Thermal correction to Energy 0.410104 Eh
Thermal correction to Enthalpy 0.411048 Eh
Thermal correction to Gibbs Free Energy 0.333629 Eh
Sum of electronic and zero-point Energies -1017.496605 Eh
Sum of electronic and thermal Energies -1017.474161 Eh
Sum of electronic and thermal Enthalpies -1017.473217 Eh
Sum of electronic and thermal Free Energies -1017.550636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 1.7153 -0.2802 1.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9530 -129.8222 -149.6571 3.3036 1.5423 3.3169

Report data Creative Commons License
This HTML file Creative Commons License