GENERAL INFO

Title: 000124513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -874.900202387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7132 -1.1613 -2.7691 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3495 -105.2330 -110.1008 -14.6321 -12.1875 -6.9161

JOB |

Energies

Energy Value Units
SCF Done: -874.900123495 Eh
Zero-point correction 0.249301 Eh
Thermal correction to Energy 0.264590 Eh
Thermal correction to Enthalpy 0.265534 Eh
Thermal correction to Gibbs Free Energy 0.205101 Eh
Sum of electronic and zero-point Energies -874.650823 Eh
Sum of electronic and thermal Energies -874.635534 Eh
Sum of electronic and thermal Enthalpies -874.634590 Eh
Sum of electronic and thermal Free Energies -874.695023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9948 2.3105 0.9694 5.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4116 -111.0941 -101.2515 19.2708 -0.8118 -1.6649

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