GENERAL INFO

Title: 000014624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9172
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: -708.422192681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5744 0.3109 -0.0150 1.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9322 -94.9380 -98.6026 5.3836 0.2012 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -708.422192369 Eh
Zero-point correction 0.238618 Eh
Thermal correction to Energy 0.252289 Eh
Thermal correction to Enthalpy 0.253233 Eh
Thermal correction to Gibbs Free Energy 0.195408 Eh
Sum of electronic and zero-point Energies -708.183574 Eh
Sum of electronic and thermal Energies -708.169904 Eh
Sum of electronic and thermal Enthalpies -708.168960 Eh
Sum of electronic and thermal Free Energies -708.226785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5768 -0.2984 0.0221 1.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0139 -94.8567 -98.6070 -5.6140 -0.1030 0.0734

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