GENERAL INFO

Title: 000032895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.068215236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 -0.8574 0.0867 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5144 -59.8736 -68.6382 -7.7976 1.0457 -0.8531

JOB |

Energies

Energy Value Units
SCF Done: -480.068206541 Eh
Zero-point correction 0.201009 Eh
Thermal correction to Energy 0.212219 Eh
Thermal correction to Enthalpy 0.213163 Eh
Thermal correction to Gibbs Free Energy 0.163945 Eh
Sum of electronic and zero-point Energies -479.867198 Eh
Sum of electronic and thermal Energies -479.855987 Eh
Sum of electronic and thermal Enthalpies -479.855043 Eh
Sum of electronic and thermal Free Energies -479.904262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2664 -0.8715 -0.1140 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5620 -60.0422 -68.6978 7.9659 0.8109 0.5644

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