GENERAL INFO

Title: 000233042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135676
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: -783.601342526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 0.3127 -2.9708 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9497 -101.1888 -107.9506 -6.4440 3.9948 7.4484

JOB |

Energies

Energy Value Units
SCF Done: -783.601358439 Eh
Zero-point correction 0.242577 Eh
Thermal correction to Energy 0.257594 Eh
Thermal correction to Enthalpy 0.258538 Eh
Thermal correction to Gibbs Free Energy 0.198417 Eh
Sum of electronic and zero-point Energies -783.358781 Eh
Sum of electronic and thermal Energies -783.343764 Eh
Sum of electronic and thermal Enthalpies -783.342820 Eh
Sum of electronic and thermal Free Energies -783.402942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7829 -0.4045 2.9834 3.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6488 -102.3513 -108.0938 5.3122 -2.9477 7.6787

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