GENERAL INFO

Title: 000263325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O4
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: -1035.62039464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7580 -0.1202 0.1231 0.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6963 -124.8256 -134.0261 -3.7182 6.9657 -4.2368

JOB |

Energies

Energy Value Units
SCF Done: -1035.62041231 Eh
Zero-point correction 0.343926 Eh
Thermal correction to Energy 0.366204 Eh
Thermal correction to Enthalpy 0.367148 Eh
Thermal correction to Gibbs Free Energy 0.288150 Eh
Sum of electronic and zero-point Energies -1035.276487 Eh
Sum of electronic and thermal Energies -1035.254209 Eh
Sum of electronic and thermal Enthalpies -1035.253265 Eh
Sum of electronic and thermal Free Energies -1035.332262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6935 0.3217 -0.1425 0.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8641 -126.3358 -135.2030 3.7642 -6.8203 -1.5002

Report data Creative Commons License
This HTML file Creative Commons License