GENERAL INFO

Title: 000150352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 4
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: -1111.65210049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0935 2.0645 1.8051 6.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7117 -145.8239 -139.6344 20.5989 -28.2379 4.9589

JOB |

Energies

Energy Value Units
SCF Done: -1111.65212495 Eh
Zero-point correction 0.353198 Eh
Thermal correction to Energy 0.376611 Eh
Thermal correction to Enthalpy 0.377555 Eh
Thermal correction to Gibbs Free Energy 0.298895 Eh
Sum of electronic and zero-point Energies -1111.298927 Eh
Sum of electronic and thermal Energies -1111.275514 Eh
Sum of electronic and thermal Enthalpies -1111.274570 Eh
Sum of electronic and thermal Free Energies -1111.353229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6324 -2.9440 2.0648 6.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4261 -139.1001 -139.5703 18.6549 27.0822 0.0181

Report data Creative Commons License
This HTML file Creative Commons License