GENERAL INFO

Title: 000111709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.767289000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2827 -1.6223 1.1339 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9066 -87.6562 -102.7064 1.0571 3.3717 -2.1979

JOB |

Energies

Energy Value Units
SCF Done: -694.767285551 Eh
Zero-point correction 0.293916 Eh
Thermal correction to Energy 0.309533 Eh
Thermal correction to Enthalpy 0.310477 Eh
Thermal correction to Gibbs Free Energy 0.246947 Eh
Sum of electronic and zero-point Energies -694.473370 Eh
Sum of electronic and thermal Energies -694.457752 Eh
Sum of electronic and thermal Enthalpies -694.456808 Eh
Sum of electronic and thermal Free Energies -694.520338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2619 1.6470 -1.1030 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3349 -87.8185 -102.4205 -0.8614 -3.7369 -1.5479

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