GENERAL INFO

Title: 000065119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -798.901882351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4991 0.2040 -0.6104 7.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2351 -102.0089 -93.2106 2.5759 -3.1219 3.9930

JOB |

Energies

Energy Value Units
SCF Done: -798.901824443 Eh
Zero-point correction 0.238742 Eh
Thermal correction to Energy 0.254085 Eh
Thermal correction to Enthalpy 0.255029 Eh
Thermal correction to Gibbs Free Energy 0.195584 Eh
Sum of electronic and zero-point Energies -798.663082 Eh
Sum of electronic and thermal Energies -798.647739 Eh
Sum of electronic and thermal Enthalpies -798.646795 Eh
Sum of electronic and thermal Free Energies -798.706240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4429 0.9028 0.6615 7.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3440 -101.3026 -93.5271 -2.6986 -3.0319 -4.0281

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