GENERAL INFO

Title: 000105567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1184.24215337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1039 -5.1588 1.3047 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0213 -121.1536 -155.8808 -23.3902 -11.1394 -2.8700

JOB |

Energies

Energy Value Units
SCF Done: -1184.24215397 Eh
Zero-point correction 0.384649 Eh
Thermal correction to Energy 0.409357 Eh
Thermal correction to Enthalpy 0.410301 Eh
Thermal correction to Gibbs Free Energy 0.327943 Eh
Sum of electronic and zero-point Energies -1183.857505 Eh
Sum of electronic and thermal Energies -1183.832797 Eh
Sum of electronic and thermal Enthalpies -1183.831853 Eh
Sum of electronic and thermal Free Energies -1183.914211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 -5.1569 1.3066 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8686 -123.3422 -155.9538 -23.2371 -11.1662 -2.6580

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