GENERAL INFO

Title: 000108891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 3
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: -1128.66535141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3496 3.4031 -0.0006 5.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8922 -167.8776 -142.6635 7.3038 -0.0051 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1128.66535418 Eh
Zero-point correction 0.347995 Eh
Thermal correction to Energy 0.371867 Eh
Thermal correction to Enthalpy 0.372812 Eh
Thermal correction to Gibbs Free Energy 0.295183 Eh
Sum of electronic and zero-point Energies -1128.317359 Eh
Sum of electronic and thermal Energies -1128.293487 Eh
Sum of electronic and thermal Enthalpies -1128.292543 Eh
Sum of electronic and thermal Free Energies -1128.370171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4047 -3.3317 -0.0006 5.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4403 -167.0680 -142.6639 7.0553 0.0051 -0.0010

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