GENERAL INFO

Title: 000063704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 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: -817.841578058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 1.5175 -1.6945 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0994 -118.6271 -99.8194 5.0004 -3.3027 1.1127

JOB |

Energies

Energy Value Units
SCF Done: -817.841595931 Eh
Zero-point correction 0.248295 Eh
Thermal correction to Energy 0.264034 Eh
Thermal correction to Enthalpy 0.264978 Eh
Thermal correction to Gibbs Free Energy 0.205048 Eh
Sum of electronic and zero-point Energies -817.593301 Eh
Sum of electronic and thermal Energies -817.577562 Eh
Sum of electronic and thermal Enthalpies -817.576618 Eh
Sum of electronic and thermal Free Energies -817.636548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6611 1.4741 1.7194 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9685 -118.7582 -100.0498 -4.5085 -3.1991 -1.6863

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