GENERAL INFO

Title: 000076519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.663525955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7368 3.6085 -0.0531 4.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6985 -52.9109 -62.8369 12.4114 0.1725 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -439.663518423 Eh
Zero-point correction 0.151969 Eh
Thermal correction to Energy 0.161256 Eh
Thermal correction to Enthalpy 0.162200 Eh
Thermal correction to Gibbs Free Energy 0.116862 Eh
Sum of electronic and zero-point Energies -439.511550 Eh
Sum of electronic and thermal Energies -439.502262 Eh
Sum of electronic and thermal Enthalpies -439.501318 Eh
Sum of electronic and thermal Free Energies -439.546657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6259 3.6598 0.0592 4.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9300 -53.5847 -62.8358 -12.4752 0.1780 0.0242

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