GENERAL INFO

Title: 000084881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.433812501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2710 1.6790 1.6033 2.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6968 -73.1820 -83.3559 7.1262 -3.2267 -0.2211

JOB |

Energies

Energy Value Units
SCF Done: -578.433813525 Eh
Zero-point correction 0.243053 Eh
Thermal correction to Energy 0.257210 Eh
Thermal correction to Enthalpy 0.258154 Eh
Thermal correction to Gibbs Free Energy 0.202074 Eh
Sum of electronic and zero-point Energies -578.190760 Eh
Sum of electronic and thermal Energies -578.176603 Eh
Sum of electronic and thermal Enthalpies -578.175659 Eh
Sum of electronic and thermal Free Energies -578.231740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 -1.6451 1.6407 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4029 -73.4888 -83.6713 7.1828 2.6812 0.0264

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