GENERAL INFO

Title: 000105658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -957.104975743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4316 2.1707 3.0457 3.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7863 -113.1969 -124.2553 -8.5685 5.4160 -0.8543

JOB |

Energies

Energy Value Units
SCF Done: -957.104982786 Eh
Zero-point correction 0.286560 Eh
Thermal correction to Energy 0.307306 Eh
Thermal correction to Enthalpy 0.308250 Eh
Thermal correction to Gibbs Free Energy 0.234251 Eh
Sum of electronic and zero-point Energies -956.818423 Eh
Sum of electronic and thermal Energies -956.797677 Eh
Sum of electronic and thermal Enthalpies -956.796732 Eh
Sum of electronic and thermal Free Energies -956.870731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3014 -2.8572 -2.4329 3.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3568 -113.6268 -124.1324 7.2670 -6.6764 -3.1962

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