GENERAL INFO

Title: 000183685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113178
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: -949.840479577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3697 0.3520 -2.3921 8.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3930 -111.3111 -114.9707 -2.5692 1.4143 3.4719

JOB |

Energies

Energy Value Units
SCF Done: -949.840483684 Eh
Zero-point correction 0.237814 Eh
Thermal correction to Energy 0.255183 Eh
Thermal correction to Enthalpy 0.256127 Eh
Thermal correction to Gibbs Free Energy 0.188040 Eh
Sum of electronic and zero-point Energies -949.602669 Eh
Sum of electronic and thermal Energies -949.585301 Eh
Sum of electronic and thermal Enthalpies -949.584356 Eh
Sum of electronic and thermal Free Energies -949.652444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3394 -1.1391 -2.2491 8.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4678 -114.1757 -112.0874 -4.1309 0.3301 -3.5411

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