GENERAL INFO

Title: 12c-prime-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328962
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: -732.506157994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 -1.8609 1.8620 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4617 -98.6386 -103.3179 -9.5584 9.6644 -4.0070

JOB |

Energies

Energy Value Units
SCF Done: -732.506157994 Eh
Zero-point correction 0.309733 Eh
Thermal correction to Energy 0.324411 Eh
Thermal correction to Enthalpy 0.325355 Eh
Thermal correction to Gibbs Free Energy 0.267222 Eh
Sum of electronic and zero-point Energies -732.196425 Eh
Sum of electronic and thermal Energies -732.181747 Eh
Sum of electronic and thermal Enthalpies -732.180803 Eh
Sum of electronic and thermal Free Energies -732.238936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 -1.8609 1.8620 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4617 -98.6386 -103.3179 -9.5584 9.6644 -4.0070

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