GENERAL INFO

Title: 000073022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45017
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: -514.791891424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1025 -0.1762 -0.0005 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0585 -63.3497 -65.2260 -7.1741 0.0033 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -514.791893440 Eh
Zero-point correction 0.154250 Eh
Thermal correction to Energy 0.164351 Eh
Thermal correction to Enthalpy 0.165296 Eh
Thermal correction to Gibbs Free Energy 0.117764 Eh
Sum of electronic and zero-point Energies -514.637644 Eh
Sum of electronic and thermal Energies -514.627542 Eh
Sum of electronic and thermal Enthalpies -514.626598 Eh
Sum of electronic and thermal Free Energies -514.674129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1046 -0.1481 0.0001 2.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9580 -63.1806 -65.2260 7.5274 0.0017 -0.0027

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