GENERAL INFO

Title: 000006991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3188
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: -514.723026206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7108 -1.1801 -0.0404 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4539 -60.2568 -65.5070 -3.5728 0.3236 0.0185

JOB |

Energies

Energy Value Units
SCF Done: -514.723026317 Eh
Zero-point correction 0.154320 Eh
Thermal correction to Energy 0.163939 Eh
Thermal correction to Enthalpy 0.164884 Eh
Thermal correction to Gibbs Free Energy 0.118206 Eh
Sum of electronic and zero-point Energies -514.568706 Eh
Sum of electronic and thermal Energies -514.559087 Eh
Sum of electronic and thermal Enthalpies -514.558143 Eh
Sum of electronic and thermal Free Energies -514.604821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7185 1.1411 0.0598 5.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3762 -60.2561 -65.5050 3.6096 -0.3021 0.0084

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