GENERAL INFO

Title: 000245484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152410
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: -631.138786317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4825 3.0446 -0.6967 3.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5444 -83.4285 -90.2634 3.2476 -0.7111 -2.1197

JOB |

Energies

Energy Value Units
SCF Done: -631.138803050 Eh
Zero-point correction 0.204868 Eh
Thermal correction to Energy 0.216916 Eh
Thermal correction to Enthalpy 0.217860 Eh
Thermal correction to Gibbs Free Energy 0.167311 Eh
Sum of electronic and zero-point Energies -630.933935 Eh
Sum of electronic and thermal Energies -630.921887 Eh
Sum of electronic and thermal Enthalpies -630.920943 Eh
Sum of electronic and thermal Free Energies -630.971492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6205 -2.9581 0.5498 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6183 -83.1260 -90.4261 -2.3713 0.7519 -1.8584

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