GENERAL INFO

Title: 000266995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.243731946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6016 1.2474 -0.1959 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6111 -70.5884 -67.7442 0.0644 0.2308 -0.2593

JOB |

Energies

Energy Value Units
SCF Done: -465.243740241 Eh
Zero-point correction 0.239004 Eh
Thermal correction to Energy 0.249427 Eh
Thermal correction to Enthalpy 0.250371 Eh
Thermal correction to Gibbs Free Energy 0.203670 Eh
Sum of electronic and zero-point Energies -465.004736 Eh
Sum of electronic and thermal Energies -464.994313 Eh
Sum of electronic and thermal Enthalpies -464.993369 Eh
Sum of electronic and thermal Free Energies -465.040070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 1.2309 0.2151 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6409 -70.6567 -67.7252 -0.3181 0.3228 0.2396

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