GENERAL INFO

Title: 000033077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 3
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: -1030.49045418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5337 -4.6996 1.9054 5.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5775 -142.2544 -132.6619 -6.2602 -1.1745 0.5996

JOB |

Energies

Energy Value Units
SCF Done: -1030.49051745 Eh
Zero-point correction 0.323815 Eh
Thermal correction to Energy 0.343911 Eh
Thermal correction to Enthalpy 0.344855 Eh
Thermal correction to Gibbs Free Energy 0.271760 Eh
Sum of electronic and zero-point Energies -1030.166703 Eh
Sum of electronic and thermal Energies -1030.146606 Eh
Sum of electronic and thermal Enthalpies -1030.145662 Eh
Sum of electronic and thermal Free Energies -1030.218758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -5.1365 0.2703 5.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3667 -142.5674 -132.5459 -5.4436 -4.9844 -3.0187

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