GENERAL INFO

Title: 000004888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4097
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: -858.736109042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1597 2.4311 0.6301 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6284 -110.2859 -108.6116 17.5302 3.4008 -2.0237

JOB |

Energies

Energy Value Units
SCF Done: -858.736093977 Eh
Zero-point correction 0.245836 Eh
Thermal correction to Energy 0.261871 Eh
Thermal correction to Enthalpy 0.262816 Eh
Thermal correction to Gibbs Free Energy 0.200175 Eh
Sum of electronic and zero-point Energies -858.490258 Eh
Sum of electronic and thermal Energies -858.474223 Eh
Sum of electronic and thermal Enthalpies -858.473278 Eh
Sum of electronic and thermal Free Energies -858.535919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1998 -2.4484 0.4670 2.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5728 -110.3910 -108.3248 18.3781 -2.6869 1.6814

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