GENERAL INFO

Title: 000065422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1106.95045915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4973 -0.3226 -0.7813 9.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4536 -137.9078 -141.1262 -6.8819 3.6582 -3.1628

JOB |

Energies

Energy Value Units
SCF Done: -1106.95046760 Eh
Zero-point correction 0.352125 Eh
Thermal correction to Energy 0.374986 Eh
Thermal correction to Enthalpy 0.375931 Eh
Thermal correction to Gibbs Free Energy 0.297641 Eh
Sum of electronic and zero-point Energies -1106.598343 Eh
Sum of electronic and thermal Energies -1106.575481 Eh
Sum of electronic and thermal Enthalpies -1106.574537 Eh
Sum of electronic and thermal Free Energies -1106.652827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4975 -0.3966 -0.7456 9.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6148 -137.9922 -141.2150 -7.3802 3.6731 -3.0942

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