GENERAL INFO

Title: 000014863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.305067666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0251 -0.9325 0.7521 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8174 -66.9317 -75.3390 -8.0697 7.6869 -1.5370

JOB |

Energies

Energy Value Units
SCF Done: -503.305057702 Eh
Zero-point correction 0.241775 Eh
Thermal correction to Energy 0.254624 Eh
Thermal correction to Enthalpy 0.255568 Eh
Thermal correction to Gibbs Free Energy 0.201694 Eh
Sum of electronic and zero-point Energies -503.063283 Eh
Sum of electronic and thermal Energies -503.050434 Eh
Sum of electronic and thermal Enthalpies -503.049490 Eh
Sum of electronic and thermal Free Energies -503.103364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 -0.9495 0.7555 1.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0633 -67.1771 -75.3623 -8.1629 7.5830 -1.4181

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