GENERAL INFO

Title: 000154815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97398
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: -989.112456168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6958 1.0474 1.9945 5.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1754 -118.4192 -124.9317 30.1105 -10.7300 -0.4802

JOB |

Energies

Energy Value Units
SCF Done: -989.112465575 Eh
Zero-point correction 0.263102 Eh
Thermal correction to Energy 0.282688 Eh
Thermal correction to Enthalpy 0.283632 Eh
Thermal correction to Gibbs Free Energy 0.212069 Eh
Sum of electronic and zero-point Energies -988.849364 Eh
Sum of electronic and thermal Energies -988.829778 Eh
Sum of electronic and thermal Enthalpies -988.828834 Eh
Sum of electronic and thermal Free Energies -988.900396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7198 1.1345 1.8881 5.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2218 -117.6370 -124.8958 29.4931 -13.2951 -1.4789

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