GENERAL INFO

Title: 000209209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123030
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: -880.304777585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2473 5.2407 1.1209 5.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2846 -127.3949 -122.0097 -10.6770 -7.8960 -3.1002

JOB |

Energies

Energy Value Units
SCF Done: -880.304754469 Eh
Zero-point correction 0.317733 Eh
Thermal correction to Energy 0.335968 Eh
Thermal correction to Enthalpy 0.336912 Eh
Thermal correction to Gibbs Free Energy 0.267509 Eh
Sum of electronic and zero-point Energies -879.987022 Eh
Sum of electronic and thermal Energies -879.968786 Eh
Sum of electronic and thermal Enthalpies -879.967842 Eh
Sum of electronic and thermal Free Energies -880.037246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2699 -5.1990 0.3720 5.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8428 -122.9625 -119.8848 -10.9065 5.7846 -0.3486

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