GENERAL INFO

Title: 000061041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45148
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: -464.023877521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3488 0.6609 0.2485 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8365 -60.8002 -68.1661 -4.9476 -1.0691 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -464.023879268 Eh
Zero-point correction 0.211132 Eh
Thermal correction to Energy 0.222891 Eh
Thermal correction to Enthalpy 0.223835 Eh
Thermal correction to Gibbs Free Energy 0.174214 Eh
Sum of electronic and zero-point Energies -463.812748 Eh
Sum of electronic and thermal Energies -463.800989 Eh
Sum of electronic and thermal Enthalpies -463.800044 Eh
Sum of electronic and thermal Free Energies -463.849665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8580 -2.1013 -0.3390 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6530 -65.5027 -68.2191 7.8504 1.1435 -0.5083

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