GENERAL INFO

Title: 000101621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1030.71045283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3414 -2.4509 1.1592 7.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5468 -127.5657 -130.0762 -15.9408 7.3395 -2.9995

JOB |

Energies

Energy Value Units
SCF Done: -1030.71039541 Eh
Zero-point correction 0.340116 Eh
Thermal correction to Energy 0.360048 Eh
Thermal correction to Enthalpy 0.360992 Eh
Thermal correction to Gibbs Free Energy 0.288091 Eh
Sum of electronic and zero-point Energies -1030.370279 Eh
Sum of electronic and thermal Energies -1030.350348 Eh
Sum of electronic and thermal Enthalpies -1030.349403 Eh
Sum of electronic and thermal Free Energies -1030.422305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3254 -2.5724 -0.9829 7.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9133 -126.5979 -131.1581 17.1467 5.8074 2.1059

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