GENERAL INFO

Title: 000141485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73321
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: -503.311189311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 -0.0080 -1.5233 1.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4716 -78.0388 -68.3519 -0.1286 -7.7163 0.1373

JOB |

Energies

Energy Value Units
SCF Done: -503.311188965 Eh
Zero-point correction 0.240637 Eh
Thermal correction to Energy 0.253588 Eh
Thermal correction to Enthalpy 0.254532 Eh
Thermal correction to Gibbs Free Energy 0.200856 Eh
Sum of electronic and zero-point Energies -503.070552 Eh
Sum of electronic and thermal Energies -503.057601 Eh
Sum of electronic and thermal Enthalpies -503.056657 Eh
Sum of electronic and thermal Free Energies -503.110333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 0.0044 1.5234 1.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5445 -78.0408 -68.3743 0.0193 7.8496 0.0210

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