GENERAL INFO

Title: 000066716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39212
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: -1013.36879523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0547 -6.3261 -0.2335 6.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2042 -116.5635 -141.8993 7.4370 0.2601 0.3800

JOB |

Energies

Energy Value Units
SCF Done: -1013.36880178 Eh
Zero-point correction 0.314133 Eh
Thermal correction to Energy 0.334043 Eh
Thermal correction to Enthalpy 0.334987 Eh
Thermal correction to Gibbs Free Energy 0.264716 Eh
Sum of electronic and zero-point Energies -1013.054668 Eh
Sum of electronic and thermal Energies -1013.034759 Eh
Sum of electronic and thermal Enthalpies -1013.033815 Eh
Sum of electronic and thermal Free Energies -1013.104086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 6.3305 -0.0202 6.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2822 -117.6850 -141.8930 6.6295 0.0091 -0.0270

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