GENERAL INFO

Title: 000078343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53176
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: -515.787125040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 -3.6570 -0.0012 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7544 -69.8969 -73.8406 -6.8105 -0.0019 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -515.787124033 Eh
Zero-point correction 0.165307 Eh
Thermal correction to Energy 0.174838 Eh
Thermal correction to Enthalpy 0.175783 Eh
Thermal correction to Gibbs Free Energy 0.130480 Eh
Sum of electronic and zero-point Energies -515.621817 Eh
Sum of electronic and thermal Energies -515.612286 Eh
Sum of electronic and thermal Enthalpies -515.611341 Eh
Sum of electronic and thermal Free Energies -515.656644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 3.6606 -0.0003 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0048 -69.6562 -73.8405 -6.7042 0.0013 0.0038

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