GENERAL INFO

Title: 000107365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.914486267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1949 -1.2892 0.6925 3.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1800 -94.8659 -108.8220 8.7440 0.4433 -1.8088

JOB |

Energies

Energy Value Units
SCF Done: -769.914543319 Eh
Zero-point correction 0.296833 Eh
Thermal correction to Energy 0.313946 Eh
Thermal correction to Enthalpy 0.314890 Eh
Thermal correction to Gibbs Free Energy 0.250406 Eh
Sum of electronic and zero-point Energies -769.617711 Eh
Sum of electronic and thermal Energies -769.600598 Eh
Sum of electronic and thermal Enthalpies -769.599654 Eh
Sum of electronic and thermal Free Energies -769.664138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3239 -0.8635 0.7424 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2006 -97.1226 -108.8256 7.5307 0.3213 -2.2286

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