GENERAL INFO

Title: 000259631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.597081171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9514 -0.1463 -1.2715 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3855 -109.3932 -107.0264 0.2736 -8.4016 2.0616

JOB |

Energies

Energy Value Units
SCF Done: -783.597053078 Eh
Zero-point correction 0.241921 Eh
Thermal correction to Energy 0.257352 Eh
Thermal correction to Enthalpy 0.258296 Eh
Thermal correction to Gibbs Free Energy 0.196240 Eh
Sum of electronic and zero-point Energies -783.355132 Eh
Sum of electronic and thermal Energies -783.339701 Eh
Sum of electronic and thermal Enthalpies -783.338757 Eh
Sum of electronic and thermal Free Energies -783.400813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0002 -1.1607 -0.0074 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8846 -105.7406 -109.8604 -9.6029 -1.3065 -1.5568

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