GENERAL INFO

Title: 000079773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51079
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: -514.754801136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2578 -0.9247 0.2584 2.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1477 -60.3661 -69.4505 -4.8774 2.7417 -5.2986

JOB |

Energies

Energy Value Units
SCF Done: -514.754792436 Eh
Zero-point correction 0.157834 Eh
Thermal correction to Energy 0.166924 Eh
Thermal correction to Enthalpy 0.167868 Eh
Thermal correction to Gibbs Free Energy 0.122427 Eh
Sum of electronic and zero-point Energies -514.596958 Eh
Sum of electronic and thermal Energies -514.587868 Eh
Sum of electronic and thermal Enthalpies -514.586924 Eh
Sum of electronic and thermal Free Energies -514.632365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2833 0.8953 0.0648 2.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4819 -57.4811 -71.8870 5.2895 0.1220 0.2417

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