GENERAL INFO

Title: 000066717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -938.225330277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9900 -2.5765 2.8095 4.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1619 -119.8222 -131.1153 9.4575 3.1881 6.6285

JOB |

Energies

Energy Value Units
SCF Done: -938.225320089 Eh
Zero-point correction 0.308179 Eh
Thermal correction to Energy 0.326963 Eh
Thermal correction to Enthalpy 0.327907 Eh
Thermal correction to Gibbs Free Energy 0.260004 Eh
Sum of electronic and zero-point Energies -937.917141 Eh
Sum of electronic and thermal Energies -937.898357 Eh
Sum of electronic and thermal Enthalpies -937.897413 Eh
Sum of electronic and thermal Free Energies -937.965316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 -2.6989 2.6754 4.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9610 -120.4261 -130.3473 9.2003 3.8742 7.1968

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