GENERAL INFO

Title: 000223371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131875
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: -402.746192280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8115 0.8220 0.4880 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8044 -50.7377 -58.2314 -1.7492 1.3318 1.4378

JOB |

Energies

Energy Value Units
SCF Done: -402.746192182 Eh
Zero-point correction 0.167456 Eh
Thermal correction to Energy 0.177044 Eh
Thermal correction to Enthalpy 0.177988 Eh
Thermal correction to Gibbs Free Energy 0.132399 Eh
Sum of electronic and zero-point Energies -402.578736 Eh
Sum of electronic and thermal Energies -402.569148 Eh
Sum of electronic and thermal Enthalpies -402.568204 Eh
Sum of electronic and thermal Free Energies -402.613793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8251 0.8257 0.4274 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3432 -50.6891 -58.1985 -1.6182 1.5864 1.2527

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