GENERAL INFO

Title: 000263173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O
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: -425.948605263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3165 2.1488 -0.2972 2.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8589 -63.2112 -59.2936 -7.4155 1.5618 0.4057

JOB |

Energies

Energy Value Units
SCF Done: -425.948562137 Eh
Zero-point correction 0.210607 Eh
Thermal correction to Energy 0.219340 Eh
Thermal correction to Enthalpy 0.220284 Eh
Thermal correction to Gibbs Free Energy 0.176637 Eh
Sum of electronic and zero-point Energies -425.737956 Eh
Sum of electronic and thermal Energies -425.729222 Eh
Sum of electronic and thermal Enthalpies -425.728278 Eh
Sum of electronic and thermal Free Energies -425.771925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3195 2.1560 -0.2225 2.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9265 -63.2815 -59.2169 -7.4862 1.2890 0.1443

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