GENERAL INFO

Title: 000085514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -708.375465630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1255 1.7308 -1.2631 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2098 -89.8046 -99.9576 -0.3278 -0.3320 5.8003

JOB |

Energies

Energy Value Units
SCF Done: -708.375479846 Eh
Zero-point correction 0.237136 Eh
Thermal correction to Energy 0.251198 Eh
Thermal correction to Enthalpy 0.252142 Eh
Thermal correction to Gibbs Free Energy 0.195649 Eh
Sum of electronic and zero-point Energies -708.138344 Eh
Sum of electronic and thermal Energies -708.124282 Eh
Sum of electronic and thermal Enthalpies -708.123338 Eh
Sum of electronic and thermal Free Energies -708.179831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1195 1.0069 1.8959 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2237 -87.2847 -102.7628 0.5225 -0.0236 0.3815

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