GENERAL INFO

Title: 000160884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1108.14863393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 5.0165 0.8180 5.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4168 -146.4648 -148.7524 -7.3883 0.7247 4.1180

JOB |

Energies

Energy Value Units
SCF Done: -1108.14861300 Eh
Zero-point correction 0.370152 Eh
Thermal correction to Energy 0.394355 Eh
Thermal correction to Enthalpy 0.395299 Eh
Thermal correction to Gibbs Free Energy 0.314373 Eh
Sum of electronic and zero-point Energies -1107.778461 Eh
Sum of electronic and thermal Energies -1107.754258 Eh
Sum of electronic and thermal Enthalpies -1107.753314 Eh
Sum of electronic and thermal Free Energies -1107.834240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0678 4.9937 -0.9186 5.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7724 -146.4700 -148.8932 7.5364 -0.7572 -4.3884

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