GENERAL INFO

Title: 000159001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96717
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: -1013.31383079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7478 -0.2733 1.9260 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9048 -117.3178 -132.7070 -6.0601 -2.5530 2.4185

JOB |

Energies

Energy Value Units
SCF Done: -1013.31376508 Eh
Zero-point correction 0.312889 Eh
Thermal correction to Energy 0.333034 Eh
Thermal correction to Enthalpy 0.333978 Eh
Thermal correction to Gibbs Free Energy 0.261086 Eh
Sum of electronic and zero-point Energies -1013.000876 Eh
Sum of electronic and thermal Energies -1012.980731 Eh
Sum of electronic and thermal Enthalpies -1012.979787 Eh
Sum of electronic and thermal Free Energies -1013.052679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6757 0.1441 -2.0024 2.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2161 -117.0263 -132.6913 6.1854 2.2984 1.8047

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