GENERAL INFO

Title: 000246631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.462179278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3597 -1.6207 3.2840 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9455 -114.9247 -128.8559 -0.4481 -0.5167 8.1606

JOB |

Energies

Energy Value Units
SCF Done: -960.462163230 Eh
Zero-point correction 0.337358 Eh
Thermal correction to Energy 0.358845 Eh
Thermal correction to Enthalpy 0.359789 Eh
Thermal correction to Gibbs Free Energy 0.285591 Eh
Sum of electronic and zero-point Energies -960.124805 Eh
Sum of electronic and thermal Energies -960.103318 Eh
Sum of electronic and thermal Enthalpies -960.102374 Eh
Sum of electronic and thermal Free Energies -960.176572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2675 0.5851 -3.6234 3.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8615 -111.6071 -133.3235 0.6259 0.8852 2.7875

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