GENERAL INFO

Title: 000020744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -799.535683216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5923 0.7531 0.0387 12.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7951 -91.7630 -111.5491 -1.6543 -0.1816 1.1350

JOB |

Energies

Energy Value Units
SCF Done: -799.535685445 Eh
Zero-point correction 0.229054 Eh
Thermal correction to Energy 0.244587 Eh
Thermal correction to Enthalpy 0.245531 Eh
Thermal correction to Gibbs Free Energy 0.184492 Eh
Sum of electronic and zero-point Energies -799.306631 Eh
Sum of electronic and thermal Energies -799.291099 Eh
Sum of electronic and thermal Enthalpies -799.290154 Eh
Sum of electronic and thermal Free Energies -799.351194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5953 -0.7003 -0.0031 12.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4499 -91.6869 -111.6140 1.6041 0.0874 -0.0122

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