GENERAL INFO

Title: 000085152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -951.079345122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -0.5476 -1.2625 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0871 -125.5937 -121.9238 3.0180 9.4321 0.7225

JOB |

Energies

Energy Value Units
SCF Done: -951.079338288 Eh
Zero-point correction 0.258217 Eh
Thermal correction to Energy 0.277250 Eh
Thermal correction to Enthalpy 0.278194 Eh
Thermal correction to Gibbs Free Energy 0.207690 Eh
Sum of electronic and zero-point Energies -950.821122 Eh
Sum of electronic and thermal Energies -950.802088 Eh
Sum of electronic and thermal Enthalpies -950.801144 Eh
Sum of electronic and thermal Free Energies -950.871649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4584 -0.9409 0.9949 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6782 -124.7667 -122.6981 -5.0155 8.5379 -1.7529

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