GENERAL INFO

Title: 000227177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
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: -401.594267187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1069 4.5007 -0.0004 6.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1494 -49.2726 -55.6242 -7.3312 -0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -401.594258679 Eh
Zero-point correction 0.144755 Eh
Thermal correction to Energy 0.154237 Eh
Thermal correction to Enthalpy 0.155181 Eh
Thermal correction to Gibbs Free Energy 0.109029 Eh
Sum of electronic and zero-point Energies -401.449504 Eh
Sum of electronic and thermal Energies -401.440022 Eh
Sum of electronic and thermal Enthalpies -401.439077 Eh
Sum of electronic and thermal Free Energies -401.485229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7314 4.8939 0.0004 6.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2960 -50.8965 -55.6239 8.0892 -0.0019 0.0001

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