GENERAL INFO

Title: 000114131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.267937106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5109 -1.9675 -0.0005 13.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2281 -93.9004 -90.4126 -12.9673 -0.0088 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -788.267936555 Eh
Zero-point correction 0.315169 Eh
Thermal correction to Energy 0.329950 Eh
Thermal correction to Enthalpy 0.330894 Eh
Thermal correction to Gibbs Free Energy 0.271468 Eh
Sum of electronic and zero-point Energies -787.952768 Eh
Sum of electronic and thermal Energies -787.937987 Eh
Sum of electronic and thermal Enthalpies -787.937043 Eh
Sum of electronic and thermal Free Energies -787.996468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3899 1.9493 -0.0004 13.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8719 -93.9487 -90.4125 12.8457 0.0045 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License