GENERAL INFO

Title: 000045953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 4
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: -989.106911166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4605 2.9970 6.7748 9.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9204 -125.4478 -120.7021 -9.5568 -19.2657 2.9696

JOB |

Energies

Energy Value Units
SCF Done: -989.106897655 Eh
Zero-point correction 0.263555 Eh
Thermal correction to Energy 0.282650 Eh
Thermal correction to Enthalpy 0.283594 Eh
Thermal correction to Gibbs Free Energy 0.213670 Eh
Sum of electronic and zero-point Energies -988.843343 Eh
Sum of electronic and thermal Energies -988.824248 Eh
Sum of electronic and thermal Enthalpies -988.823304 Eh
Sum of electronic and thermal Free Energies -988.893228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3826 6.4884 -0.0866 9.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1062 -111.5335 -126.7228 16.1023 0.0074 2.4265

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