GENERAL INFO

Title: 000041520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.749815088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3866 1.9643 0.4356 4.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5139 -54.4771 -54.6770 6.6507 0.2549 -0.6667

JOB |

Energies

Energy Value Units
SCF Done: -386.749780523 Eh
Zero-point correction 0.178386 Eh
Thermal correction to Energy 0.188207 Eh
Thermal correction to Enthalpy 0.189151 Eh
Thermal correction to Gibbs Free Energy 0.143634 Eh
Sum of electronic and zero-point Energies -386.571394 Eh
Sum of electronic and thermal Energies -386.561574 Eh
Sum of electronic and thermal Enthalpies -386.560630 Eh
Sum of electronic and thermal Free Energies -386.606146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2591 2.1598 0.6953 4.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0504 -55.3215 -54.8337 7.1474 0.8844 -1.1616

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