GENERAL INFO

Title: 000125440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -744.376922147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0582 0.5135 -0.0286 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5210 -89.6702 -100.0310 3.7051 -1.2079 -0.1844

JOB |

Energies

Energy Value Units
SCF Done: -744.376887474 Eh
Zero-point correction 0.215849 Eh
Thermal correction to Energy 0.228959 Eh
Thermal correction to Enthalpy 0.229903 Eh
Thermal correction to Gibbs Free Energy 0.175710 Eh
Sum of electronic and zero-point Energies -744.161039 Eh
Sum of electronic and thermal Energies -744.147928 Eh
Sum of electronic and thermal Enthalpies -744.146984 Eh
Sum of electronic and thermal Free Energies -744.201177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0731 -0.4487 -0.0493 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5457 -90.0050 -100.0960 -3.2626 0.5398 -0.2141

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