GENERAL INFO

Title: 000272155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.06202226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 -0.7710 -0.5468 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5170 -146.9111 -157.9659 -1.6745 -7.1972 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1148.06188453 Eh
Zero-point correction 0.390293 Eh
Thermal correction to Energy 0.415179 Eh
Thermal correction to Enthalpy 0.416124 Eh
Thermal correction to Gibbs Free Energy 0.331723 Eh
Sum of electronic and zero-point Energies -1147.671592 Eh
Sum of electronic and thermal Energies -1147.646705 Eh
Sum of electronic and thermal Enthalpies -1147.645761 Eh
Sum of electronic and thermal Free Energies -1147.730161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3237 -0.4414 0.8093 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6513 -149.2264 -155.9996 -1.7055 -6.3624 -4.6561

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