GENERAL INFO

Title: 000278208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.280922896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0887 3.9163 -0.4288 4.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4676 -78.1244 -73.1721 1.5222 -2.2199 -0.4039

JOB |

Energies

Energy Value Units
SCF Done: -503.280924231 Eh
Zero-point correction 0.240281 Eh
Thermal correction to Energy 0.253312 Eh
Thermal correction to Enthalpy 0.254256 Eh
Thermal correction to Gibbs Free Energy 0.199988 Eh
Sum of electronic and zero-point Energies -503.040643 Eh
Sum of electronic and thermal Energies -503.027613 Eh
Sum of electronic and thermal Enthalpies -503.026669 Eh
Sum of electronic and thermal Free Energies -503.080936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1639 3.8667 0.4998 4.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3624 -78.5478 -73.1831 -1.2293 -2.2208 0.1921

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