GENERAL INFO

Title: 000127594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66538
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: -769.929465516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0011 -0.0005 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5247 -106.5626 -113.2960 -4.5077 6.3709 0.3236

JOB |

Energies

Energy Value Units
SCF Done: -769.929512255 Eh
Zero-point correction 0.295882 Eh
Thermal correction to Energy 0.313201 Eh
Thermal correction to Enthalpy 0.314146 Eh
Thermal correction to Gibbs Free Energy 0.249867 Eh
Sum of electronic and zero-point Energies -769.633631 Eh
Sum of electronic and thermal Energies -769.616311 Eh
Sum of electronic and thermal Enthalpies -769.615367 Eh
Sum of electronic and thermal Free Energies -769.679645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0011 0.0006 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6114 -106.4412 -113.3306 5.5471 -5.6937 0.7103

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