GENERAL INFO

Title: 000074624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41993
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: -514.802191339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 -2.0276 -3.0376 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6262 -56.4904 -69.2429 -10.4521 -4.4642 -3.4749

JOB |

Energies

Energy Value Units
SCF Done: -514.802188737 Eh
Zero-point correction 0.155820 Eh
Thermal correction to Energy 0.166393 Eh
Thermal correction to Enthalpy 0.167337 Eh
Thermal correction to Gibbs Free Energy 0.119264 Eh
Sum of electronic and zero-point Energies -514.646369 Eh
Sum of electronic and thermal Energies -514.635796 Eh
Sum of electronic and thermal Enthalpies -514.634851 Eh
Sum of electronic and thermal Free Energies -514.682925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0479 -1.9321 -3.0963 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0528 -56.5782 -69.2430 -10.1246 -4.5445 -3.0202

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