GENERAL INFO

Title: 000243583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.912836691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2439 -2.9602 0.7070 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0742 -54.6005 -69.0001 -4.7477 1.2253 -2.1636

JOB |

Energies

Energy Value Units
SCF Done: -478.912836708 Eh
Zero-point correction 0.180587 Eh
Thermal correction to Energy 0.190941 Eh
Thermal correction to Enthalpy 0.191885 Eh
Thermal correction to Gibbs Free Energy 0.144478 Eh
Sum of electronic and zero-point Energies -478.732249 Eh
Sum of electronic and thermal Energies -478.721896 Eh
Sum of electronic and thermal Enthalpies -478.720952 Eh
Sum of electronic and thermal Free Energies -478.768358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2166 -3.0028 -0.6498 4.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0562 -55.3959 -68.8667 5.3083 1.1393 2.4024

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