GENERAL INFO

Title: 000147409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.861568882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 -0.5624 -0.1936 0.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7582 -63.1225 -82.2101 -3.0962 4.6372 -3.5915

JOB |

Energies

Energy Value Units
SCF Done: -590.861589633 Eh
Zero-point correction 0.167743 Eh
Thermal correction to Energy 0.178776 Eh
Thermal correction to Enthalpy 0.179721 Eh
Thermal correction to Gibbs Free Energy 0.131318 Eh
Sum of electronic and zero-point Energies -590.693847 Eh
Sum of electronic and thermal Energies -590.682813 Eh
Sum of electronic and thermal Enthalpies -590.681869 Eh
Sum of electronic and thermal Free Energies -590.730271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5090 0.5692 -0.2087 0.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6756 -62.9297 -82.4274 -3.2378 -4.3176 3.3155

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