GENERAL INFO

Title: 000101195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -949.968065745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0647 0.4858 -1.5742 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1779 -118.7590 -115.8731 6.7817 2.0603 -3.6609

JOB |

Energies

Energy Value Units
SCF Done: -949.968046323 Eh
Zero-point correction 0.239665 Eh
Thermal correction to Energy 0.256554 Eh
Thermal correction to Enthalpy 0.257498 Eh
Thermal correction to Gibbs Free Energy 0.194045 Eh
Sum of electronic and zero-point Energies -949.728381 Eh
Sum of electronic and thermal Energies -949.711493 Eh
Sum of electronic and thermal Enthalpies -949.710549 Eh
Sum of electronic and thermal Free Energies -949.774002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 0.7411 -1.4808 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1461 -117.5439 -117.1397 6.1953 3.2428 -3.9364

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