GENERAL INFO

Title: 000184688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.632372782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8517 -1.7775 -1.1259 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1378 -109.2618 -120.6949 -1.6138 -9.5646 -7.6797

JOB |

Energies

Energy Value Units
SCF Done: -922.632315366 Eh
Zero-point correction 0.348754 Eh
Thermal correction to Energy 0.370079 Eh
Thermal correction to Enthalpy 0.371023 Eh
Thermal correction to Gibbs Free Energy 0.296306 Eh
Sum of electronic and zero-point Energies -922.283561 Eh
Sum of electronic and thermal Energies -922.262236 Eh
Sum of electronic and thermal Enthalpies -922.261292 Eh
Sum of electronic and thermal Free Energies -922.336009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8666 -1.4124 -1.5414 2.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3380 -105.6535 -124.9053 0.7278 -9.4778 -2.8448

Report data Creative Commons License
This HTML file Creative Commons License