GENERAL INFO

Title: 000122371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.173579818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 -1.2726 1.9357 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2420 -65.9203 -73.0682 5.0460 -7.7040 3.4097

JOB |

Energies

Energy Value Units
SCF Done: -465.173574258 Eh
Zero-point correction 0.231935 Eh
Thermal correction to Energy 0.244995 Eh
Thermal correction to Enthalpy 0.245939 Eh
Thermal correction to Gibbs Free Energy 0.191919 Eh
Sum of electronic and zero-point Energies -464.941639 Eh
Sum of electronic and thermal Energies -464.928579 Eh
Sum of electronic and thermal Enthalpies -464.927635 Eh
Sum of electronic and thermal Free Energies -464.981656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 1.2355 1.9692 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9243 -65.8042 -73.4608 4.7623 7.5701 -3.3638

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