GENERAL INFO

Title: 000091904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -988.019220427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6932 -5.5147 0.0532 5.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5652 -123.5333 -125.8570 -4.0085 1.0484 -0.2933

JOB |

Energies

Energy Value Units
SCF Done: -988.019209298 Eh
Zero-point correction 0.243613 Eh
Thermal correction to Energy 0.260692 Eh
Thermal correction to Enthalpy 0.261636 Eh
Thermal correction to Gibbs Free Energy 0.200039 Eh
Sum of electronic and zero-point Energies -987.775596 Eh
Sum of electronic and thermal Energies -987.758517 Eh
Sum of electronic and thermal Enthalpies -987.757573 Eh
Sum of electronic and thermal Free Energies -987.819170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2283 -5.6370 -0.0028 5.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1501 -124.2054 -125.8853 -0.1148 0.0082 0.0048

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