GENERAL INFO

Title: 000034024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.824530779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0958 0.0002 0.0004 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7678 -78.1836 -62.8224 -0.0006 0.0009 -0.3864

JOB |

Energies

Energy Value Units
SCF Done: -514.824530618 Eh
Zero-point correction 0.158467 Eh
Thermal correction to Energy 0.167603 Eh
Thermal correction to Enthalpy 0.168547 Eh
Thermal correction to Gibbs Free Energy 0.124165 Eh
Sum of electronic and zero-point Energies -514.666064 Eh
Sum of electronic and thermal Energies -514.656928 Eh
Sum of electronic and thermal Enthalpies -514.655984 Eh
Sum of electronic and thermal Free Energies -514.700365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0958 0.0001 0.0001 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1394 -78.1843 -62.8217 0.0001 0.0011 -0.3724

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