GENERAL INFO

Title: 000160602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 1
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: -477.698547402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6690 3.2180 -0.0259 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1330 -62.6337 -61.7060 9.4924 -3.7869 2.6341

JOB |

Energies

Energy Value Units
SCF Done: -477.698541001 Eh
Zero-point correction 0.157742 Eh
Thermal correction to Energy 0.167834 Eh
Thermal correction to Enthalpy 0.168778 Eh
Thermal correction to Gibbs Free Energy 0.119991 Eh
Sum of electronic and zero-point Energies -477.540799 Eh
Sum of electronic and thermal Energies -477.530707 Eh
Sum of electronic and thermal Enthalpies -477.529763 Eh
Sum of electronic and thermal Free Energies -477.578550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4692 -3.3024 0.2800 3.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4307 -63.2969 -62.6925 -9.3970 4.4296 3.8309

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