GENERAL INFO

Title: 000007684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4192
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: -478.925930612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4432 3.7749 -0.0661 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9360 -62.0120 -68.9785 11.0377 0.1657 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -478.925913603 Eh
Zero-point correction 0.179001 Eh
Thermal correction to Energy 0.189279 Eh
Thermal correction to Enthalpy 0.190223 Eh
Thermal correction to Gibbs Free Energy 0.142443 Eh
Sum of electronic and zero-point Energies -478.746913 Eh
Sum of electronic and thermal Energies -478.736635 Eh
Sum of electronic and thermal Enthalpies -478.735691 Eh
Sum of electronic and thermal Free Energies -478.783471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3329 3.7862 0.0678 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2644 -62.6138 -68.9772 -10.6413 0.1807 0.0095

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