GENERAL INFO

Title: 000291286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O3
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: -1185.19455049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4309 -1.7929 3.2116 7.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8386 -151.9233 -161.4962 13.5480 -3.3905 -13.3992

JOB |

Energies

Energy Value Units
SCF Done: -1185.19457056 Eh
Zero-point correction 0.390875 Eh
Thermal correction to Energy 0.416008 Eh
Thermal correction to Enthalpy 0.416952 Eh
Thermal correction to Gibbs Free Energy 0.334113 Eh
Sum of electronic and zero-point Energies -1184.803695 Eh
Sum of electronic and thermal Energies -1184.778562 Eh
Sum of electronic and thermal Enthalpies -1184.777618 Eh
Sum of electronic and thermal Free Energies -1184.860458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3953 -1.8943 -3.2247 7.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7589 -149.8338 -163.2030 -14.3664 -2.3439 12.3136

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