GENERAL INFO

Title: 000089975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -762.554999128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 -5.7655 0.0099 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6883 -95.7388 -109.7485 -15.3135 0.0595 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -762.554999370 Eh
Zero-point correction 0.232047 Eh
Thermal correction to Energy 0.245672 Eh
Thermal correction to Enthalpy 0.246617 Eh
Thermal correction to Gibbs Free Energy 0.191198 Eh
Sum of electronic and zero-point Energies -762.322952 Eh
Sum of electronic and thermal Energies -762.309327 Eh
Sum of electronic and thermal Enthalpies -762.308383 Eh
Sum of electronic and thermal Free Energies -762.363801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1598 -5.7641 0.0108 5.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4052 -96.3493 -109.7486 -14.3833 0.0642 0.0050

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