GENERAL INFO

Title: 000006821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
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: -858.765406167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6730 -1.8850 2.9798 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7774 -105.5510 -109.9935 -3.3338 -1.4907 -7.1167

JOB |

Energies

Energy Value Units
SCF Done: -858.765427580 Eh
Zero-point correction 0.245781 Eh
Thermal correction to Energy 0.262380 Eh
Thermal correction to Enthalpy 0.263324 Eh
Thermal correction to Gibbs Free Energy 0.199361 Eh
Sum of electronic and zero-point Energies -858.519647 Eh
Sum of electronic and thermal Energies -858.503048 Eh
Sum of electronic and thermal Enthalpies -858.502103 Eh
Sum of electronic and thermal Free Energies -858.566067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6577 3.4576 0.7448 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2057 -100.9761 -115.4365 -1.1415 2.0617 -2.7278

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