GENERAL INFO

Title: 000247047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.145167781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1589 2.4647 -0.0675 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8406 -72.3482 -90.6615 14.6812 -0.3200 -0.3267

JOB |

Energies

Energy Value Units
SCF Done: -631.145164101 Eh
Zero-point correction 0.204871 Eh
Thermal correction to Energy 0.216589 Eh
Thermal correction to Enthalpy 0.217533 Eh
Thermal correction to Gibbs Free Energy 0.167508 Eh
Sum of electronic and zero-point Energies -630.940293 Eh
Sum of electronic and thermal Energies -630.928575 Eh
Sum of electronic and thermal Enthalpies -630.927631 Eh
Sum of electronic and thermal Free Energies -630.977656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 2.4679 0.0009 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3365 -72.8392 -90.6667 -14.5641 -0.0013 0.0022

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