GENERAL INFO

Title: 000190668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114200
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: -1030.57992696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9299 -0.7778 2.2554 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2780 -113.5315 -133.3827 4.9679 1.4691 0.5053

JOB |

Energies

Energy Value Units
SCF Done: -1030.57988688 Eh
Zero-point correction 0.322803 Eh
Thermal correction to Energy 0.343397 Eh
Thermal correction to Enthalpy 0.344341 Eh
Thermal correction to Gibbs Free Energy 0.268759 Eh
Sum of electronic and zero-point Energies -1030.257084 Eh
Sum of electronic and thermal Energies -1030.236490 Eh
Sum of electronic and thermal Enthalpies -1030.235546 Eh
Sum of electronic and thermal Free Energies -1030.311128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5087 -0.7804 -2.3852 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5148 -120.9836 -132.1376 0.5808 -4.3161 2.8427

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