GENERAL INFO

Title: 000012797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.842753154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 1.5487 0.9612 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9608 -60.1268 -68.4270 -2.2683 -1.8294 -0.0529

JOB |

Energies

Energy Value Units
SCF Done: -478.842759647 Eh
Zero-point correction 0.179898 Eh
Thermal correction to Energy 0.190052 Eh
Thermal correction to Enthalpy 0.190996 Eh
Thermal correction to Gibbs Free Energy 0.143890 Eh
Sum of electronic and zero-point Energies -478.662862 Eh
Sum of electronic and thermal Energies -478.652708 Eh
Sum of electronic and thermal Enthalpies -478.651763 Eh
Sum of electronic and thermal Free Energies -478.698869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1745 1.5611 0.9025 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1924 -60.2170 -68.2731 -2.0243 -1.6781 -0.2532

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