GENERAL INFO

Title: 000081198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -914.036777341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1444 6.8737 0.0221 9.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7443 -107.3156 -122.5742 -16.1332 2.6256 2.6185

JOB |

Energies

Energy Value Units
SCF Done: -914.036781377 Eh
Zero-point correction 0.263183 Eh
Thermal correction to Energy 0.280716 Eh
Thermal correction to Enthalpy 0.281660 Eh
Thermal correction to Gibbs Free Energy 0.214792 Eh
Sum of electronic and zero-point Energies -913.773599 Eh
Sum of electronic and thermal Energies -913.756065 Eh
Sum of electronic and thermal Enthalpies -913.755121 Eh
Sum of electronic and thermal Free Energies -913.821989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9961 -7.0009 0.1889 9.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5124 -107.3921 -122.6866 15.1367 -3.5288 1.9994

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