GENERAL INFO

Title: 000285459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.791959335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5727 -1.5857 -0.1455 3.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6369 -48.9513 -54.7738 6.4162 0.0952 0.0538

JOB |

Energies

Energy Value Units
SCF Done: -402.791963214 Eh
Zero-point correction 0.168465 Eh
Thermal correction to Energy 0.177736 Eh
Thermal correction to Enthalpy 0.178680 Eh
Thermal correction to Gibbs Free Energy 0.134612 Eh
Sum of electronic and zero-point Energies -402.623498 Eh
Sum of electronic and thermal Energies -402.614227 Eh
Sum of electronic and thermal Enthalpies -402.613283 Eh
Sum of electronic and thermal Free Energies -402.657351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4842 1.7652 -0.2106 3.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1073 -49.7497 -54.7829 7.1761 -0.3484 -0.0326

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