GENERAL INFO

Title: 000085829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -954.625188731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6819 2.0933 -0.3559 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7346 -121.5356 -117.7132 1.6752 13.4074 0.9145

JOB |

Energies

Energy Value Units
SCF Done: -954.625178209 Eh
Zero-point correction 0.327978 Eh
Thermal correction to Energy 0.347298 Eh
Thermal correction to Enthalpy 0.348242 Eh
Thermal correction to Gibbs Free Energy 0.278061 Eh
Sum of electronic and zero-point Energies -954.297200 Eh
Sum of electronic and thermal Energies -954.277880 Eh
Sum of electronic and thermal Enthalpies -954.276936 Eh
Sum of electronic and thermal Free Energies -954.347117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5329 -2.2063 0.3448 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5146 -121.7193 -116.8603 -0.5323 -13.6835 -0.0059

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