GENERAL INFO

Title: 000286328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O2
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: -961.375206358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.8451 0.2726 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2861 -128.4460 -146.7961 0.0038 0.0301 2.1273

JOB |

Energies

Energy Value Units
SCF Done: -961.375255160 Eh
Zero-point correction 0.347138 Eh
Thermal correction to Energy 0.368349 Eh
Thermal correction to Enthalpy 0.369294 Eh
Thermal correction to Gibbs Free Energy 0.293333 Eh
Sum of electronic and zero-point Energies -961.028118 Eh
Sum of electronic and thermal Energies -961.006906 Eh
Sum of electronic and thermal Enthalpies -961.005962 Eh
Sum of electronic and thermal Free Energies -961.081922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.5823 -1.2255 2.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2832 -132.2094 -143.6088 -0.0189 -0.0096 7.1250

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