GENERAL INFO

Title: 000040116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25832
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: -515.778407453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1048 -0.8315 -0.0010 1.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1127 -59.8084 -77.1067 -2.4144 0.0047 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -515.778409249 Eh
Zero-point correction 0.164850 Eh
Thermal correction to Energy 0.174647 Eh
Thermal correction to Enthalpy 0.175591 Eh
Thermal correction to Gibbs Free Energy 0.130467 Eh
Sum of electronic and zero-point Energies -515.613559 Eh
Sum of electronic and thermal Energies -515.603763 Eh
Sum of electronic and thermal Enthalpies -515.602818 Eh
Sum of electronic and thermal Free Energies -515.647942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 0.8181 0.0010 1.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2447 -59.8462 -77.1066 2.6725 -0.0047 0.0021

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