GENERAL INFO

Title: 000041042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27662
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: -464.053728129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 1.1923 -1.0618 1.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7985 -67.5487 -67.7563 3.7427 -5.3104 7.5898

JOB |

Energies

Energy Value Units
SCF Done: -464.053702578 Eh
Zero-point correction 0.213537 Eh
Thermal correction to Energy 0.225158 Eh
Thermal correction to Enthalpy 0.226102 Eh
Thermal correction to Gibbs Free Energy 0.173238 Eh
Sum of electronic and zero-point Energies -463.840165 Eh
Sum of electronic and thermal Energies -463.828545 Eh
Sum of electronic and thermal Enthalpies -463.827601 Eh
Sum of electronic and thermal Free Energies -463.880464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6251 1.1103 -1.1483 1.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7830 -65.9795 -69.2158 3.3507 -5.4891 7.3101

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