GENERAL INFO

Title: 000006865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3300
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: -515.775475030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8076 3.6573 0.0022 3.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2595 -57.0003 -77.0678 -3.0006 0.0044 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -515.775445577 Eh
Zero-point correction 0.164448 Eh
Thermal correction to Energy 0.174451 Eh
Thermal correction to Enthalpy 0.175395 Eh
Thermal correction to Gibbs Free Energy 0.129688 Eh
Sum of electronic and zero-point Energies -515.610998 Eh
Sum of electronic and thermal Energies -515.600995 Eh
Sum of electronic and thermal Enthalpies -515.600050 Eh
Sum of electronic and thermal Free Energies -515.645758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9352 3.6269 0.0022 3.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4347 -57.1581 -77.0669 -2.9951 0.0047 0.0067

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