GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C17H18O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -807.487132797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 0.0746 1.5539 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3837 -98.5108 -113.7314 -0.4463 -1.8685 1.6307

JOB |

Energies

Energy Value Units
SCF Done: -807.487132797 Eh
Zero-point correction 0.308138 Eh
Thermal correction to Energy 0.330296 Eh
Thermal correction to Enthalpy 0.331351 Eh
Thermal correction to Gibbs Free Energy 0.252836 Eh
Sum of electronic and zero-point Energies -807.178995 Eh
Sum of electronic and thermal Energies -807.156837 Eh
Sum of electronic and thermal Enthalpies -807.155782 Eh
Sum of electronic and thermal Free Energies -807.234297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2911 0.0746 1.5539 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3837 -98.5108 -113.7314 -0.4464 -1.8685 1.6307

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