GENERAL INFO

Title: 000017815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11459
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: -515.770565801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 2.5001 0.2600 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8734 -55.6192 -76.7577 -8.4358 -0.0011 -1.9942

JOB |

Energies

Energy Value Units
SCF Done: -515.770591059 Eh
Zero-point correction 0.163933 Eh
Thermal correction to Energy 0.174317 Eh
Thermal correction to Enthalpy 0.175261 Eh
Thermal correction to Gibbs Free Energy 0.128480 Eh
Sum of electronic and zero-point Energies -515.606658 Eh
Sum of electronic and thermal Energies -515.596274 Eh
Sum of electronic and thermal Enthalpies -515.595330 Eh
Sum of electronic and thermal Free Energies -515.642111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9613 -2.6132 0.2946 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9708 -57.4561 -76.8151 -8.8414 -0.1031 1.7876

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