GENERAL INFO

Title: 000144077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -463.999620167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 -1.0680 -0.0964 1.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1709 -63.4415 -67.4496 4.1640 -0.1370 -0.1306

JOB |

Energies

Energy Value Units
SCF Done: -463.999663645 Eh
Zero-point correction 0.215372 Eh
Thermal correction to Energy 0.225415 Eh
Thermal correction to Enthalpy 0.226359 Eh
Thermal correction to Gibbs Free Energy 0.180317 Eh
Sum of electronic and zero-point Energies -463.784291 Eh
Sum of electronic and thermal Energies -463.774249 Eh
Sum of electronic and thermal Enthalpies -463.773305 Eh
Sum of electronic and thermal Free Energies -463.819347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1044 -1.0701 0.0590 1.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2463 -63.6798 -67.1950 3.9270 -1.0495 -0.9467

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