GENERAL INFO

Title: 000080479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.750703263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8013 -1.4100 -1.0324 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7167 -69.3381 -73.0304 10.2234 -5.4822 1.0773

JOB |

Energies

Energy Value Units
SCF Done: -515.750728660 Eh
Zero-point correction 0.164685 Eh
Thermal correction to Energy 0.174296 Eh
Thermal correction to Enthalpy 0.175240 Eh
Thermal correction to Gibbs Free Energy 0.129570 Eh
Sum of electronic and zero-point Energies -515.586043 Eh
Sum of electronic and thermal Energies -515.576433 Eh
Sum of electronic and thermal Enthalpies -515.575488 Eh
Sum of electronic and thermal Free Energies -515.621159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 -1.4522 -1.0838 1.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5089 -67.5311 -73.1278 10.4970 -5.1075 0.7788

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