GENERAL INFO

Title: 000242589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145926
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: -957.034620931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4357 -1.0655 2.2742 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7540 -127.1607 -123.3131 -6.4187 5.6064 -2.5823

JOB |

Energies

Energy Value Units
SCF Done: -957.034659649 Eh
Zero-point correction 0.286892 Eh
Thermal correction to Energy 0.306547 Eh
Thermal correction to Enthalpy 0.307492 Eh
Thermal correction to Gibbs Free Energy 0.237700 Eh
Sum of electronic and zero-point Energies -956.747768 Eh
Sum of electronic and thermal Energies -956.728112 Eh
Sum of electronic and thermal Enthalpies -956.727168 Eh
Sum of electronic and thermal Free Energies -956.796960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2609 0.1621 2.6650 3.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0574 -128.4788 -123.3983 -3.6870 -4.6948 0.0962

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