GENERAL INFO

Title: 000257013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3
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: -1129.91413237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1640 0.6878 -1.9116 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9074 -153.2050 -145.4812 -6.3145 -0.1140 -1.7540

JOB |

Energies

Energy Value Units
SCF Done: -1129.91411027 Eh
Zero-point correction 0.374127 Eh
Thermal correction to Energy 0.398197 Eh
Thermal correction to Enthalpy 0.399142 Eh
Thermal correction to Gibbs Free Energy 0.316235 Eh
Sum of electronic and zero-point Energies -1129.539983 Eh
Sum of electronic and thermal Energies -1129.515913 Eh
Sum of electronic and thermal Enthalpies -1129.514969 Eh
Sum of electronic and thermal Free Energies -1129.597875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2518 0.0034 1.7925 5.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1269 -152.3924 -145.3294 7.9651 1.2739 0.8609

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