GENERAL INFO

Title: 000047744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.386590504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3719 1.1695 -1.7757 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9684 -80.1519 -68.7127 -2.0611 -1.1138 -5.2511

JOB |

Energies

Energy Value Units
SCF Done: -518.386606385 Eh
Zero-point correction 0.219051 Eh
Thermal correction to Energy 0.232472 Eh
Thermal correction to Enthalpy 0.233416 Eh
Thermal correction to Gibbs Free Energy 0.180056 Eh
Sum of electronic and zero-point Energies -518.167556 Eh
Sum of electronic and thermal Energies -518.154134 Eh
Sum of electronic and thermal Enthalpies -518.153190 Eh
Sum of electronic and thermal Free Energies -518.206550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3265 -1.1639 1.8137 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3128 -79.5505 -68.4090 3.0806 2.1061 -5.5789

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