GENERAL INFO

Title: 000107786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84752
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: -478.887748385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4187 3.6346 -0.3859 3.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1848 -63.6527 -68.0148 6.7830 1.9404 1.5337

JOB |

Energies

Energy Value Units
SCF Done: -478.887749104 Eh
Zero-point correction 0.179154 Eh
Thermal correction to Energy 0.190198 Eh
Thermal correction to Enthalpy 0.191142 Eh
Thermal correction to Gibbs Free Energy 0.142212 Eh
Sum of electronic and zero-point Energies -478.708595 Eh
Sum of electronic and thermal Energies -478.697551 Eh
Sum of electronic and thermal Enthalpies -478.696607 Eh
Sum of electronic and thermal Free Energies -478.745537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 -3.6135 -0.3458 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5511 -63.7577 -68.1904 -6.3914 -1.2669 0.6134

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