GENERAL INFO

Title: 000070580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
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: -898.967922718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 -2.7926 -0.7869 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5744 -118.9152 -133.4348 2.0418 -2.1481 13.3885

JOB |

Energies

Energy Value Units
SCF Done: -898.967947852 Eh
Zero-point correction 0.284227 Eh
Thermal correction to Energy 0.300495 Eh
Thermal correction to Enthalpy 0.301439 Eh
Thermal correction to Gibbs Free Energy 0.240002 Eh
Sum of electronic and zero-point Energies -898.683720 Eh
Sum of electronic and thermal Energies -898.667453 Eh
Sum of electronic and thermal Enthalpies -898.666509 Eh
Sum of electronic and thermal Free Energies -898.727946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0621 -2.8009 0.7571 2.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4041 -118.6421 -133.7819 -1.5776 -1.5089 -13.2415

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