GENERAL INFO

Title: 000029964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -951.110495734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6657 -0.0028 -0.0011 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4759 -112.9983 -118.5546 -0.0140 -0.0052 -3.4528

JOB |

Energies

Energy Value Units
SCF Done: -951.110524159 Eh
Zero-point correction 0.257855 Eh
Thermal correction to Energy 0.276537 Eh
Thermal correction to Enthalpy 0.277482 Eh
Thermal correction to Gibbs Free Energy 0.210245 Eh
Sum of electronic and zero-point Energies -950.852670 Eh
Sum of electronic and thermal Energies -950.833987 Eh
Sum of electronic and thermal Enthalpies -950.833043 Eh
Sum of electronic and thermal Free Energies -950.900279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 0.0030 -0.0003 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9116 -115.4914 -116.0601 -0.0148 0.0007 4.4234

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