GENERAL INFO

Title: 000158812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -838.897230198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6405 2.2224 0.7362 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6915 -101.7672 -114.4371 -10.2933 -4.9283 -1.0994

JOB |

Energies

Energy Value Units
SCF Done: -838.897265804 Eh
Zero-point correction 0.259118 Eh
Thermal correction to Energy 0.275139 Eh
Thermal correction to Enthalpy 0.276083 Eh
Thermal correction to Gibbs Free Energy 0.215169 Eh
Sum of electronic and zero-point Energies -838.638148 Eh
Sum of electronic and thermal Energies -838.622127 Eh
Sum of electronic and thermal Enthalpies -838.621182 Eh
Sum of electronic and thermal Free Energies -838.682097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7606 1.8850 0.7462 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2074 -100.5752 -114.4561 -8.8161 -4.7148 -1.0483

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