GENERAL INFO

Title: 000144588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.422596664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5382 0.3755 0.1066 0.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7926 -68.4222 -66.4073 -1.9048 -1.2126 -0.7621

JOB |

Energies

Energy Value Units
SCF Done: -482.422563848 Eh
Zero-point correction 0.249861 Eh
Thermal correction to Energy 0.260544 Eh
Thermal correction to Enthalpy 0.261488 Eh
Thermal correction to Gibbs Free Energy 0.214026 Eh
Sum of electronic and zero-point Energies -482.172703 Eh
Sum of electronic and thermal Energies -482.162020 Eh
Sum of electronic and thermal Enthalpies -482.161076 Eh
Sum of electronic and thermal Free Energies -482.208538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4882 -0.4515 0.0129 0.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2287 -69.1097 -66.2347 -1.6685 0.0327 -0.0104

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