GENERAL INFO

Title: 000275800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.770705687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4525 0.9776 -1.1826 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4734 -91.9694 -115.0510 -1.5578 0.4614 -0.3797

JOB |

Energies

Energy Value Units
SCF Done: -806.770631445 Eh
Zero-point correction 0.281300 Eh
Thermal correction to Energy 0.297955 Eh
Thermal correction to Enthalpy 0.298899 Eh
Thermal correction to Gibbs Free Energy 0.236865 Eh
Sum of electronic and zero-point Energies -806.489331 Eh
Sum of electronic and thermal Energies -806.472677 Eh
Sum of electronic and thermal Enthalpies -806.471732 Eh
Sum of electronic and thermal Free Energies -806.533766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2620 -1.2319 1.1633 2.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5301 -91.9984 -115.0836 -0.1021 -0.5851 0.2770

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