GENERAL INFO

Title: 000150923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99628
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: -477.734679140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1933 -0.2167 -0.2023 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5276 -53.4912 -66.6157 -4.1299 -0.1109 -2.3825

JOB |

Energies

Energy Value Units
SCF Done: -477.734670015 Eh
Zero-point correction 0.159286 Eh
Thermal correction to Energy 0.168266 Eh
Thermal correction to Enthalpy 0.169211 Eh
Thermal correction to Gibbs Free Energy 0.125322 Eh
Sum of electronic and zero-point Energies -477.575384 Eh
Sum of electronic and thermal Energies -477.566404 Eh
Sum of electronic and thermal Enthalpies -477.565459 Eh
Sum of electronic and thermal Free Energies -477.609348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1830 0.3201 0.2256 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8445 -53.8403 -66.5782 4.8362 0.1061 -2.5611

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