GENERAL INFO

Title: 000209363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1111.25211272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 0.1324 -2.0116 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0017 -154.7491 -162.3982 4.2964 -4.8268 -9.5460

JOB |

Energies

Energy Value Units
SCF Done: -1111.25204092 Eh
Zero-point correction 0.414122 Eh
Thermal correction to Energy 0.436646 Eh
Thermal correction to Enthalpy 0.437590 Eh
Thermal correction to Gibbs Free Energy 0.361785 Eh
Sum of electronic and zero-point Energies -1110.837919 Eh
Sum of electronic and thermal Energies -1110.815395 Eh
Sum of electronic and thermal Enthalpies -1110.814450 Eh
Sum of electronic and thermal Free Energies -1110.890255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8490 0.3357 -2.0389 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5305 -160.7025 -153.8854 7.8581 6.9138 11.0248

Report data Creative Commons License
This HTML file Creative Commons License