GENERAL INFO

Title: 000244005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.058640712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 0.9881 -0.2056 1.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2027 -63.2510 -66.7469 3.5903 0.8505 -1.4109

JOB |

Energies

Energy Value Units
SCF Done: -464.058664893 Eh
Zero-point correction 0.212787 Eh
Thermal correction to Energy 0.224044 Eh
Thermal correction to Enthalpy 0.224988 Eh
Thermal correction to Gibbs Free Energy 0.177109 Eh
Sum of electronic and zero-point Energies -463.845878 Eh
Sum of electronic and thermal Energies -463.834621 Eh
Sum of electronic and thermal Enthalpies -463.833677 Eh
Sum of electronic and thermal Free Energies -463.881556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 -1.0448 -0.0602 1.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5756 -63.3369 -67.1035 3.4953 -1.2513 0.9397

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