GENERAL INFO

Title: 000083777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.335943376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 -0.2653 1.3357 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6146 -66.6447 -73.9836 -4.6845 -8.1289 0.1073

JOB |

Energies

Energy Value Units
SCF Done: -540.335957491 Eh
Zero-point correction 0.235646 Eh
Thermal correction to Energy 0.249947 Eh
Thermal correction to Enthalpy 0.250891 Eh
Thermal correction to Gibbs Free Energy 0.191368 Eh
Sum of electronic and zero-point Energies -540.100312 Eh
Sum of electronic and thermal Energies -540.086010 Eh
Sum of electronic and thermal Enthalpies -540.085066 Eh
Sum of electronic and thermal Free Energies -540.144590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 -0.1885 1.3479 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2647 -66.7711 -74.0218 -5.3740 -7.7254 -0.3230

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