GENERAL INFO

Title: 000087515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55845
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: -798.766006457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5833 -1.9222 -1.5482 9.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2460 -95.7724 -93.4755 1.8536 5.9051 4.7613

JOB |

Energies

Energy Value Units
SCF Done: -798.766006920 Eh
Zero-point correction 0.236920 Eh
Thermal correction to Energy 0.253111 Eh
Thermal correction to Enthalpy 0.254055 Eh
Thermal correction to Gibbs Free Energy 0.191797 Eh
Sum of electronic and zero-point Energies -798.529087 Eh
Sum of electronic and thermal Energies -798.512896 Eh
Sum of electronic and thermal Enthalpies -798.511952 Eh
Sum of electronic and thermal Free Energies -798.574210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6041 -1.8732 1.4774 9.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0621 -95.7478 -93.6329 -1.7497 5.7356 -4.7036

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