GENERAL INFO

Title: 000114982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -1010.90698914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7012 3.9425 0.0164 9.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1139 -134.1309 -128.1740 -21.1033 -0.1124 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1010.90698809 Eh
Zero-point correction 0.268260 Eh
Thermal correction to Energy 0.285345 Eh
Thermal correction to Enthalpy 0.286289 Eh
Thermal correction to Gibbs Free Energy 0.222306 Eh
Sum of electronic and zero-point Energies -1010.638728 Eh
Sum of electronic and thermal Energies -1010.621643 Eh
Sum of electronic and thermal Enthalpies -1010.620699 Eh
Sum of electronic and thermal Free Energies -1010.684682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7097 3.9236 0.0077 9.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9607 -134.0451 -128.1741 21.2477 0.0343 -0.0295

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