GENERAL INFO

Title: 000227810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.138171553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9996 -1.1995 2.2002 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8847 -108.2852 -121.5265 1.1431 -12.3678 9.5848

JOB |

Energies

Energy Value Units
SCF Done: -994.138200976 Eh
Zero-point correction 0.285439 Eh
Thermal correction to Energy 0.305877 Eh
Thermal correction to Enthalpy 0.306821 Eh
Thermal correction to Gibbs Free Energy 0.231612 Eh
Sum of electronic and zero-point Energies -993.852762 Eh
Sum of electronic and thermal Energies -993.832324 Eh
Sum of electronic and thermal Enthalpies -993.831380 Eh
Sum of electronic and thermal Free Energies -993.906589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5895 -2.7222 1.4074 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4741 -117.9377 -119.8004 -13.9093 5.5907 7.9021

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