GENERAL INFO

Title: 000044981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28448
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: -518.321993664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0102 3.2933 2.8693 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0033 -75.0583 -66.8092 15.8038 3.6519 0.4579

JOB |

Energies

Energy Value Units
SCF Done: -518.321981606 Eh
Zero-point correction 0.218872 Eh
Thermal correction to Energy 0.232941 Eh
Thermal correction to Enthalpy 0.233886 Eh
Thermal correction to Gibbs Free Energy 0.174807 Eh
Sum of electronic and zero-point Energies -518.103110 Eh
Sum of electronic and thermal Energies -518.089040 Eh
Sum of electronic and thermal Enthalpies -518.088096 Eh
Sum of electronic and thermal Free Energies -518.147175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7666 3.1774 3.0685 4.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2453 -77.4589 -66.9283 15.7302 5.1587 -0.7628

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