GENERAL INFO

Title: 000264867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167062
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: -960.197685730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1029 -0.0595 -3.6166 3.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9039 -127.7518 -127.8486 1.8486 0.4256 -8.1309

JOB |

Energies

Energy Value Units
SCF Done: -960.197657399 Eh
Zero-point correction 0.326725 Eh
Thermal correction to Energy 0.345959 Eh
Thermal correction to Enthalpy 0.346903 Eh
Thermal correction to Gibbs Free Energy 0.274836 Eh
Sum of electronic and zero-point Energies -959.870932 Eh
Sum of electronic and thermal Energies -959.851699 Eh
Sum of electronic and thermal Enthalpies -959.850754 Eh
Sum of electronic and thermal Free Energies -959.922821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0191 0.0500 3.6414 3.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7682 -127.6691 -127.8662 -1.8952 -0.2176 -8.3826

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