GENERAL INFO

Title: 000296691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189564
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: -960.408504879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 -0.8914 0.6005 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8139 -114.3116 -134.0956 4.9418 -0.2638 1.2721

JOB |

Energies

Energy Value Units
SCF Done: -960.408460637 Eh
Zero-point correction 0.337762 Eh
Thermal correction to Energy 0.358787 Eh
Thermal correction to Enthalpy 0.359731 Eh
Thermal correction to Gibbs Free Energy 0.286276 Eh
Sum of electronic and zero-point Energies -960.070698 Eh
Sum of electronic and thermal Energies -960.049674 Eh
Sum of electronic and thermal Enthalpies -960.048730 Eh
Sum of electronic and thermal Free Energies -960.122185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9830 0.7918 -0.5277 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9685 -117.1255 -133.3569 -4.4371 0.1733 3.7239

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