GENERAL INFO

Title: 000065746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38298
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: -515.775299661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0146 1.0671 -0.0397 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7365 -54.5880 -77.0671 2.7696 -0.0924 -0.3157

JOB |

Energies

Energy Value Units
SCF Done: -515.775300438 Eh
Zero-point correction 0.164318 Eh
Thermal correction to Energy 0.174426 Eh
Thermal correction to Enthalpy 0.175371 Eh
Thermal correction to Gibbs Free Energy 0.129220 Eh
Sum of electronic and zero-point Energies -515.610982 Eh
Sum of electronic and thermal Energies -515.600874 Eh
Sum of electronic and thermal Enthalpies -515.599930 Eh
Sum of electronic and thermal Free Energies -515.646081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1094 0.7478 0.0079 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1425 -55.2538 -77.0716 3.5309 0.0358 0.0218

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