GENERAL INFO

Title: 000298452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.288775488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9665 -3.5899 -0.0279 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6857 -83.3850 -105.4667 -19.0432 -0.1398 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -707.288778003 Eh
Zero-point correction 0.217712 Eh
Thermal correction to Energy 0.229770 Eh
Thermal correction to Enthalpy 0.230714 Eh
Thermal correction to Gibbs Free Energy 0.179529 Eh
Sum of electronic and zero-point Energies -707.071066 Eh
Sum of electronic and thermal Energies -707.059008 Eh
Sum of electronic and thermal Enthalpies -707.058064 Eh
Sum of electronic and thermal Free Energies -707.109249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9321 -3.6086 0.0279 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9609 -83.9408 -105.4666 18.8145 -0.1362 0.0070

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