GENERAL INFO

Title: 000281505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175812
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: -402.799436797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9106 -2.3213 -0.3257 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3390 -55.0830 -55.8071 7.7138 0.6172 -0.8272

JOB |

Energies

Energy Value Units
SCF Done: -402.799419591 Eh
Zero-point correction 0.167748 Eh
Thermal correction to Energy 0.176166 Eh
Thermal correction to Enthalpy 0.177110 Eh
Thermal correction to Gibbs Free Energy 0.135379 Eh
Sum of electronic and zero-point Energies -402.631671 Eh
Sum of electronic and thermal Energies -402.623254 Eh
Sum of electronic and thermal Enthalpies -402.622309 Eh
Sum of electronic and thermal Free Energies -402.664041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7759 -2.4475 0.0007 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2666 -56.3303 -55.6814 -7.7646 0.0030 0.0012

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