GENERAL INFO

Title: 000230216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2
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: -960.179486985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 0.4951 -2.0675 2.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2977 -120.1748 -133.5955 2.1112 -3.3889 -0.1573

JOB |

Energies

Energy Value Units
SCF Done: -960.179419768 Eh
Zero-point correction 0.325477 Eh
Thermal correction to Energy 0.345339 Eh
Thermal correction to Enthalpy 0.346283 Eh
Thermal correction to Gibbs Free Energy 0.275680 Eh
Sum of electronic and zero-point Energies -959.853943 Eh
Sum of electronic and thermal Energies -959.834081 Eh
Sum of electronic and thermal Enthalpies -959.833137 Eh
Sum of electronic and thermal Free Energies -959.903739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 -0.2803 1.9688 2.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0069 -120.8624 -133.9620 -1.7490 1.8446 0.2225

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