GENERAL INFO

Title: 000016043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.199836048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6895 -2.3530 0.0342 2.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8528 -65.9577 -76.7568 5.8578 -0.1495 -0.1436

JOB |

Energies

Energy Value Units
SCF Done: -539.199837344 Eh
Zero-point correction 0.215912 Eh
Thermal correction to Energy 0.228435 Eh
Thermal correction to Enthalpy 0.229379 Eh
Thermal correction to Gibbs Free Energy 0.178891 Eh
Sum of electronic and zero-point Energies -538.983925 Eh
Sum of electronic and thermal Energies -538.971402 Eh
Sum of electronic and thermal Enthalpies -538.970458 Eh
Sum of electronic and thermal Free Energies -539.020946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 2.3241 -0.0008 2.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3452 -66.0932 -76.7594 -6.0325 0.0011 -0.0013

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