GENERAL INFO

Title: 000251847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.03628217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 -0.3169 0.7948 1.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5181 -142.3330 -132.1000 -0.1494 0.2567 -5.1516

JOB |

Energies

Energy Value Units
SCF Done: -1002.03624455 Eh
Zero-point correction 0.411594 Eh
Thermal correction to Energy 0.435573 Eh
Thermal correction to Enthalpy 0.436517 Eh
Thermal correction to Gibbs Free Energy 0.353697 Eh
Sum of electronic and zero-point Energies -1001.624651 Eh
Sum of electronic and thermal Energies -1001.600672 Eh
Sum of electronic and thermal Enthalpies -1001.599728 Eh
Sum of electronic and thermal Free Energies -1001.682547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5768 0.8965 -0.0093 1.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2925 -130.1261 -144.4769 0.1618 -0.0717 -0.0338

Report data Creative Commons License
This HTML file Creative Commons License