GENERAL INFO

Title: P_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293547
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C25H28O4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -1269.03199752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 0.3798 -0.9695 1.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4100 -174.5173 -158.9572 -8.4391 -1.0707 -3.3747

JOB |

Energies

Energy Value Units
SCF Done: -1269.03199752 Eh
Zero-point correction 0.478771 Eh
Thermal correction to Energy 0.507607 Eh
Thermal correction to Enthalpy 0.508551 Eh
Thermal correction to Gibbs Free Energy 0.418464 Eh
Sum of electronic and zero-point Energies -1268.553226 Eh
Sum of electronic and thermal Energies -1268.524390 Eh
Sum of electronic and thermal Enthalpies -1268.523446 Eh
Sum of electronic and thermal Free Energies -1268.613534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6827 0.3798 -0.9695 1.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4101 -174.5173 -158.9572 -8.4391 -1.0707 -3.3747

Report data Creative Commons License
This HTML file Creative Commons License