GENERAL INFO

Title: 000198105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -771.157150005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 1.1852 -1.4491 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9558 -102.4421 -111.1067 3.9513 -7.3612 2.2585

JOB |

Energies

Energy Value Units
SCF Done: -771.157113005 Eh
Zero-point correction 0.322991 Eh
Thermal correction to Energy 0.339179 Eh
Thermal correction to Enthalpy 0.340124 Eh
Thermal correction to Gibbs Free Energy 0.277111 Eh
Sum of electronic and zero-point Energies -770.834122 Eh
Sum of electronic and thermal Energies -770.817934 Eh
Sum of electronic and thermal Enthalpies -770.816989 Eh
Sum of electronic and thermal Free Energies -770.880002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2299 1.5761 0.9096 2.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8068 -104.5367 -108.0895 -6.4297 -5.8008 -4.0101

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