GENERAL INFO

Title: 000297198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.795651291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 1.4248 -0.1968 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4685 -97.0447 -103.2552 -2.0754 -1.0626 1.7547

JOB |

Energies

Energy Value Units
SCF Done: -694.795646641 Eh
Zero-point correction 0.296767 Eh
Thermal correction to Energy 0.310819 Eh
Thermal correction to Enthalpy 0.311763 Eh
Thermal correction to Gibbs Free Energy 0.256882 Eh
Sum of electronic and zero-point Energies -694.498880 Eh
Sum of electronic and thermal Energies -694.484828 Eh
Sum of electronic and thermal Enthalpies -694.483883 Eh
Sum of electronic and thermal Free Energies -694.538764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 1.4340 -0.0991 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5431 -97.2090 -102.9636 -1.7588 -1.3417 2.1649

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