GENERAL INFO

Title: 000160461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102109
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: -875.024452963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7798 0.5332 -1.6390 4.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7527 -111.6005 -98.0968 -4.6140 -13.3887 -0.4626

JOB |

Energies

Energy Value Units
SCF Done: -875.024400559 Eh
Zero-point correction 0.248389 Eh
Thermal correction to Energy 0.264735 Eh
Thermal correction to Enthalpy 0.265679 Eh
Thermal correction to Gibbs Free Energy 0.203679 Eh
Sum of electronic and zero-point Energies -874.776012 Eh
Sum of electronic and thermal Energies -874.759665 Eh
Sum of electronic and thermal Enthalpies -874.758721 Eh
Sum of electronic and thermal Free Energies -874.820722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7523 -0.6657 -1.6518 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1746 -111.4042 -99.0957 -3.1969 14.6292 2.3212

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