GENERAL INFO

Title: 000088653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.252207931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -4.2103 0.4848 4.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3951 -69.1611 -61.3574 2.6935 -0.3798 0.4857

JOB |

Energies

Energy Value Units
SCF Done: -443.252191994 Eh
Zero-point correction 0.219055 Eh
Thermal correction to Energy 0.229924 Eh
Thermal correction to Enthalpy 0.230869 Eh
Thermal correction to Gibbs Free Energy 0.183514 Eh
Sum of electronic and zero-point Energies -443.033137 Eh
Sum of electronic and thermal Energies -443.022268 Eh
Sum of electronic and thermal Enthalpies -443.021323 Eh
Sum of electronic and thermal Free Energies -443.068678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 -4.2253 0.2844 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1964 -69.7073 -61.3218 2.4997 -0.2387 0.0773

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