GENERAL INFO

Title: 000141373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73402
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: -744.278346067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 1.4259 0.0032 2.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6498 -97.5046 -94.4908 -6.1464 -0.0250 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -744.278343028 Eh
Zero-point correction 0.212389 Eh
Thermal correction to Energy 0.225498 Eh
Thermal correction to Enthalpy 0.226442 Eh
Thermal correction to Gibbs Free Energy 0.170034 Eh
Sum of electronic and zero-point Energies -744.065954 Eh
Sum of electronic and thermal Energies -744.052845 Eh
Sum of electronic and thermal Enthalpies -744.051901 Eh
Sum of electronic and thermal Free Energies -744.108309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9181 1.4460 -0.0038 2.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8030 -97.6302 -94.4910 -6.0845 0.0057 0.0221

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