GENERAL INFO

Title: 000187535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 2
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: -858.467179717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1765 3.5327 0.0019 7.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5309 -100.5295 -119.0221 -13.8275 -0.0044 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -858.467186282 Eh
Zero-point correction 0.232828 Eh
Thermal correction to Energy 0.246546 Eh
Thermal correction to Enthalpy 0.247491 Eh
Thermal correction to Gibbs Free Energy 0.192961 Eh
Sum of electronic and zero-point Energies -858.234358 Eh
Sum of electronic and thermal Energies -858.220640 Eh
Sum of electronic and thermal Enthalpies -858.219696 Eh
Sum of electronic and thermal Free Energies -858.274225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1549 3.5701 0.0019 7.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1631 -100.7849 -119.0222 -13.6872 -0.0036 -0.0107

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