GENERAL INFO

Title: 000045174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.525435624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0731 -2.6574 -0.7771 2.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0817 -96.9544 -94.9629 -11.9146 -11.2133 -3.4358

JOB |

Energies

Energy Value Units
SCF Done: -745.525417697 Eh
Zero-point correction 0.235538 Eh
Thermal correction to Energy 0.250733 Eh
Thermal correction to Enthalpy 0.251678 Eh
Thermal correction to Gibbs Free Energy 0.192810 Eh
Sum of electronic and zero-point Energies -745.289880 Eh
Sum of electronic and thermal Energies -745.274684 Eh
Sum of electronic and thermal Enthalpies -745.273740 Eh
Sum of electronic and thermal Free Energies -745.332608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 2.3434 1.4753 2.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8761 -93.5066 -99.1022 8.6434 12.9410 -3.2069

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