GENERAL INFO

Title: 000079236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51542
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: -744.270730974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8070 -0.4760 0.0207 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8315 -86.9668 -100.6888 0.3359 -0.0092 0.8735

JOB |

Energies

Energy Value Units
SCF Done: -744.270737902 Eh
Zero-point correction 0.215247 Eh
Thermal correction to Energy 0.228078 Eh
Thermal correction to Enthalpy 0.229022 Eh
Thermal correction to Gibbs Free Energy 0.175492 Eh
Sum of electronic and zero-point Energies -744.055491 Eh
Sum of electronic and thermal Energies -744.042660 Eh
Sum of electronic and thermal Enthalpies -744.041716 Eh
Sum of electronic and thermal Free Energies -744.095246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8104 0.4241 -0.0103 6.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9523 -86.9969 -100.6884 -0.4363 0.0502 0.8766

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