GENERAL INFO

Title: 000265873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.074119471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -0.4253 -0.3845 0.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7680 -126.0742 -125.2023 -5.8963 -7.2353 7.3702

JOB |

Energies

Energy Value Units
SCF Done: -957.074112798 Eh
Zero-point correction 0.284996 Eh
Thermal correction to Energy 0.305554 Eh
Thermal correction to Enthalpy 0.306498 Eh
Thermal correction to Gibbs Free Energy 0.234058 Eh
Sum of electronic and zero-point Energies -956.789117 Eh
Sum of electronic and thermal Energies -956.768559 Eh
Sum of electronic and thermal Enthalpies -956.767614 Eh
Sum of electronic and thermal Free Energies -956.840055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3153 0.4458 -0.3725 0.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1723 -125.4925 -126.2565 -6.0919 6.0716 -7.1506

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