GENERAL INFO

Title: 000259706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O2
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: -1110.04221020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -3.0510 -0.0019 3.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1228 -145.9424 -151.2842 -0.0049 20.6872 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1110.04222482 Eh
Zero-point correction 0.390587 Eh
Thermal correction to Energy 0.412707 Eh
Thermal correction to Enthalpy 0.413651 Eh
Thermal correction to Gibbs Free Energy 0.336854 Eh
Sum of electronic and zero-point Energies -1109.651638 Eh
Sum of electronic and thermal Energies -1109.629518 Eh
Sum of electronic and thermal Enthalpies -1109.628574 Eh
Sum of electronic and thermal Free Energies -1109.705371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0035 3.0509 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7321 -152.6755 -146.7136 19.7750 -0.0218 0.0116

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