GENERAL INFO

Title: 12c-prime-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C17H18O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -732.508518220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 -0.4537 -1.4801 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5240 -104.3236 -96.9692 2.9618 -3.9980 -1.7913

JOB |

Energies

Energy Value Units
SCF Done: -732.508518219 Eh
Zero-point correction 0.309959 Eh
Thermal correction to Energy 0.324544 Eh
Thermal correction to Enthalpy 0.325488 Eh
Thermal correction to Gibbs Free Energy 0.267915 Eh
Sum of electronic and zero-point Energies -732.198559 Eh
Sum of electronic and thermal Energies -732.183974 Eh
Sum of electronic and thermal Enthalpies -732.183030 Eh
Sum of electronic and thermal Free Energies -732.240603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0065 -0.4537 -1.4801 1.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5240 -104.3236 -96.9692 2.9618 -3.9980 -1.7913

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