GENERAL INFO

Title: 000179776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -772.309223641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 -0.7218 -0.0382 1.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5721 -102.7010 -112.2839 -4.1230 -0.7588 0.0802

JOB |

Energies

Energy Value Units
SCF Done: -772.309219332 Eh
Zero-point correction 0.338544 Eh
Thermal correction to Energy 0.356999 Eh
Thermal correction to Enthalpy 0.357943 Eh
Thermal correction to Gibbs Free Energy 0.292779 Eh
Sum of electronic and zero-point Energies -771.970675 Eh
Sum of electronic and thermal Energies -771.952220 Eh
Sum of electronic and thermal Enthalpies -771.951276 Eh
Sum of electronic and thermal Free Energies -772.016441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 -0.7366 -0.0050 1.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3573 -102.8947 -112.2400 -3.9484 -1.0473 0.0632

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