GENERAL INFO

Title: 000118967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89337
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: -880.232917328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3117 1.1283 -1.7219 9.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9084 -126.0800 -114.6937 1.1286 -11.5646 0.3889

JOB |

Energies

Energy Value Units
SCF Done: -880.232924435 Eh
Zero-point correction 0.312449 Eh
Thermal correction to Energy 0.332485 Eh
Thermal correction to Enthalpy 0.333429 Eh
Thermal correction to Gibbs Free Energy 0.260850 Eh
Sum of electronic and zero-point Energies -879.920475 Eh
Sum of electronic and thermal Energies -879.900440 Eh
Sum of electronic and thermal Enthalpies -879.899495 Eh
Sum of electronic and thermal Free Energies -879.972074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3262 -1.8812 -0.6575 9.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9616 -114.4039 -126.2034 -10.7644 -1.0793 -1.5973

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