GENERAL INFO

Title: 000093523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -876.077203529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3727 -1.5126 -0.2445 3.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6983 -113.0039 -106.2538 -31.3126 -6.2003 1.8272

JOB |

Energies

Energy Value Units
SCF Done: -876.077183346 Eh
Zero-point correction 0.266388 Eh
Thermal correction to Energy 0.285281 Eh
Thermal correction to Enthalpy 0.286225 Eh
Thermal correction to Gibbs Free Energy 0.216398 Eh
Sum of electronic and zero-point Energies -875.810795 Eh
Sum of electronic and thermal Energies -875.791902 Eh
Sum of electronic and thermal Enthalpies -875.790958 Eh
Sum of electronic and thermal Free Energies -875.860785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3595 -1.5584 0.0997 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3502 -113.0872 -106.5128 31.7712 -3.7697 -2.5451

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