GENERAL INFO

Title: 000225847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.435727577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 -2.3058 -0.7363 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7508 -73.0096 -82.9317 -2.8831 -3.7509 -3.3289

JOB |

Energies

Energy Value Units
SCF Done: -578.435684359 Eh
Zero-point correction 0.244824 Eh
Thermal correction to Energy 0.258683 Eh
Thermal correction to Enthalpy 0.259627 Eh
Thermal correction to Gibbs Free Energy 0.205016 Eh
Sum of electronic and zero-point Energies -578.190860 Eh
Sum of electronic and thermal Energies -578.177001 Eh
Sum of electronic and thermal Enthalpies -578.176057 Eh
Sum of electronic and thermal Free Energies -578.230668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7276 2.2322 -0.7738 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1313 -73.7735 -83.1006 -2.1618 3.4568 3.6386

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