GENERAL INFO

Title: 000085648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.789159405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2493 1.0448 -2.4829 2.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7696 -68.8935 -73.5816 0.3444 -0.9481 3.8114

JOB |

Energies

Energy Value Units
SCF Done: -552.789150583 Eh
Zero-point correction 0.159414 Eh
Thermal correction to Energy 0.171198 Eh
Thermal correction to Enthalpy 0.172142 Eh
Thermal correction to Gibbs Free Energy 0.121465 Eh
Sum of electronic and zero-point Energies -552.629736 Eh
Sum of electronic and thermal Energies -552.617953 Eh
Sum of electronic and thermal Enthalpies -552.617008 Eh
Sum of electronic and thermal Free Energies -552.667686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0113 1.2635 2.3923 2.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6798 -70.1654 -72.1315 0.0664 0.0849 -4.4972

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