GENERAL INFO

Title: 000034209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21392
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: -708.471807406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0649 3.5683 0.0085 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9157 -82.4685 -104.4311 -12.3185 -0.0387 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -708.471818196 Eh
Zero-point correction 0.238141 Eh
Thermal correction to Energy 0.251375 Eh
Thermal correction to Enthalpy 0.252319 Eh
Thermal correction to Gibbs Free Energy 0.197897 Eh
Sum of electronic and zero-point Energies -708.233677 Eh
Sum of electronic and thermal Energies -708.220443 Eh
Sum of electronic and thermal Enthalpies -708.219499 Eh
Sum of electronic and thermal Free Energies -708.273921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -3.6210 0.0089 4.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7719 -83.4625 -104.4314 -12.5309 0.0399 -0.0043

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