GENERAL INFO

Title: 000272957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.273942675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4025 -0.1463 -0.5908 3.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0093 -65.8830 -63.2111 -5.6919 -1.2462 -0.3322

JOB |

Energies

Energy Value Units
SCF Done: -481.273974500 Eh
Zero-point correction 0.226616 Eh
Thermal correction to Energy 0.236947 Eh
Thermal correction to Enthalpy 0.237891 Eh
Thermal correction to Gibbs Free Energy 0.190931 Eh
Sum of electronic and zero-point Energies -481.047358 Eh
Sum of electronic and thermal Energies -481.037028 Eh
Sum of electronic and thermal Enthalpies -481.036083 Eh
Sum of electronic and thermal Free Energies -481.083043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3558 0.6341 0.5279 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1767 -67.9032 -63.1635 7.7646 0.9618 -0.4688

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