GENERAL INFO

Title: 000209808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.270737583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1399 1.1236 0.0227 2.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5487 -114.7702 -126.1817 5.0305 -2.6016 5.1405

JOB |

Energies

Energy Value Units
SCF Done: -880.270704689 Eh
Zero-point correction 0.314860 Eh
Thermal correction to Energy 0.333857 Eh
Thermal correction to Enthalpy 0.334802 Eh
Thermal correction to Gibbs Free Energy 0.265638 Eh
Sum of electronic and zero-point Energies -879.955845 Eh
Sum of electronic and thermal Energies -879.936847 Eh
Sum of electronic and thermal Enthalpies -879.935903 Eh
Sum of electronic and thermal Free Energies -880.005067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0030 -1.3506 0.0686 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1156 -113.0335 -127.1046 6.0900 1.7187 -4.3490

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