GENERAL INFO

Title: 000269835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.122995537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 -2.8700 -2.2945 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3325 -94.1111 -94.3832 2.0190 -4.5870 -1.5647

JOB |

Energies

Energy Value Units
SCF Done: -669.122973714 Eh
Zero-point correction 0.209873 Eh
Thermal correction to Energy 0.221972 Eh
Thermal correction to Enthalpy 0.222917 Eh
Thermal correction to Gibbs Free Energy 0.171190 Eh
Sum of electronic and zero-point Energies -668.913100 Eh
Sum of electronic and thermal Energies -668.901001 Eh
Sum of electronic and thermal Enthalpies -668.900057 Eh
Sum of electronic and thermal Free Energies -668.951783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1748 -3.4952 0.9840 3.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0018 -95.2248 -93.5913 -0.8895 -4.0505 1.1826

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