GENERAL INFO

Title: 000223525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.631959799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 0.9534 -2.9265 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9289 -113.4277 -121.8919 3.3687 11.1105 -1.5023

JOB |

Energies

Energy Value Units
SCF Done: -922.631885669 Eh
Zero-point correction 0.348205 Eh
Thermal correction to Energy 0.370129 Eh
Thermal correction to Enthalpy 0.371073 Eh
Thermal correction to Gibbs Free Energy 0.292905 Eh
Sum of electronic and zero-point Energies -922.283681 Eh
Sum of electronic and thermal Energies -922.261757 Eh
Sum of electronic and thermal Enthalpies -922.260813 Eh
Sum of electronic and thermal Free Energies -922.338981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 0.7637 -2.9609 3.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4680 -114.3577 -121.2436 3.6356 11.0323 -2.6488

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