GENERAL INFO

Title: 000003973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 3
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: -1013.31982790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 -5.1462 -0.1987 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7635 -152.4482 -132.0216 -3.1765 -5.0993 -0.9113

JOB |

Energies

Energy Value Units
SCF Done: -1013.31982597 Eh
Zero-point correction 0.316030 Eh
Thermal correction to Energy 0.334813 Eh
Thermal correction to Enthalpy 0.335758 Eh
Thermal correction to Gibbs Free Energy 0.267627 Eh
Sum of electronic and zero-point Energies -1013.003796 Eh
Sum of electronic and thermal Energies -1012.985013 Eh
Sum of electronic and thermal Enthalpies -1012.984068 Eh
Sum of electronic and thermal Free Energies -1013.052199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 -5.1383 -0.3107 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9501 -152.9312 -132.7716 -3.1827 -4.2398 -1.7787

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