GENERAL INFO

Title: 000083254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.148711059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8322 2.1279 2.2967 4.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3871 -88.1906 -87.7423 11.7116 1.9633 -2.1388

JOB |

Energies

Energy Value Units
SCF Done: -631.148709572 Eh
Zero-point correction 0.204653 Eh
Thermal correction to Energy 0.216959 Eh
Thermal correction to Enthalpy 0.217904 Eh
Thermal correction to Gibbs Free Energy 0.165296 Eh
Sum of electronic and zero-point Energies -630.944057 Eh
Sum of electronic and thermal Energies -630.931750 Eh
Sum of electronic and thermal Enthalpies -630.930806 Eh
Sum of electronic and thermal Free Energies -630.983413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1126 -2.4238 -1.5024 4.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5295 -87.1129 -87.0226 -12.1731 0.4953 -1.1984

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