GENERAL INFO

Title: 000208851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -876.958479223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7654 -1.2274 -0.4156 4.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2572 -113.1151 -119.9155 -13.9636 0.2579 -5.8042

JOB |

Energies

Energy Value Units
SCF Done: -876.958466400 Eh
Zero-point correction 0.265093 Eh
Thermal correction to Energy 0.281870 Eh
Thermal correction to Enthalpy 0.282814 Eh
Thermal correction to Gibbs Free Energy 0.218693 Eh
Sum of electronic and zero-point Energies -876.693373 Eh
Sum of electronic and thermal Energies -876.676597 Eh
Sum of electronic and thermal Enthalpies -876.675653 Eh
Sum of electronic and thermal Free Energies -876.739773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7323 1.3599 -0.3797 4.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4239 -113.9919 -119.7271 -13.1025 -0.4525 5.8593

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