GENERAL INFO

Title: 000285844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178985
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: -960.201919762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1816 -1.2073 2.1126 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2701 -127.5152 -131.7221 0.0618 0.9690 3.5892

JOB |

Energies

Energy Value Units
SCF Done: -960.201898616 Eh
Zero-point correction 0.326051 Eh
Thermal correction to Energy 0.345578 Eh
Thermal correction to Enthalpy 0.346522 Eh
Thermal correction to Gibbs Free Energy 0.275771 Eh
Sum of electronic and zero-point Energies -959.875848 Eh
Sum of electronic and thermal Energies -959.856321 Eh
Sum of electronic and thermal Enthalpies -959.855376 Eh
Sum of electronic and thermal Free Energies -959.926128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1298 1.1985 -2.1453 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2729 -127.0432 -132.0698 0.6416 -0.9779 3.2060

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