GENERAL INFO

Title: 000075316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49154
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: -514.839037905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8745 -0.8131 -0.0242 2.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3826 -55.2040 -68.2636 4.4422 0.1934 0.9745

JOB |

Energies

Energy Value Units
SCF Done: -514.839035859 Eh
Zero-point correction 0.156593 Eh
Thermal correction to Energy 0.166800 Eh
Thermal correction to Enthalpy 0.167744 Eh
Thermal correction to Gibbs Free Energy 0.120911 Eh
Sum of electronic and zero-point Energies -514.682442 Eh
Sum of electronic and thermal Energies -514.672236 Eh
Sum of electronic and thermal Enthalpies -514.671292 Eh
Sum of electronic and thermal Free Energies -514.718124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8846 0.7898 0.0007 2.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1696 -55.2778 -68.3375 -4.4456 -0.0048 0.0019

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