GENERAL INFO

Title: 000059195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37846
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: -1106.90087938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0111 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9570 -161.8370 -141.3232 -13.7938 0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1106.90087948 Eh
Zero-point correction 0.348872 Eh
Thermal correction to Energy 0.372452 Eh
Thermal correction to Enthalpy 0.373397 Eh
Thermal correction to Gibbs Free Energy 0.286700 Eh
Sum of electronic and zero-point Energies -1106.552007 Eh
Sum of electronic and thermal Energies -1106.528427 Eh
Sum of electronic and thermal Enthalpies -1106.527483 Eh
Sum of electronic and thermal Free Energies -1106.614179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0111 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9426 -161.8512 -141.3231 -13.7694 0.0007 -0.0003

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