GENERAL INFO

Title: 000275084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
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: -966.167682855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5783 0.8550 0.0964 1.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7559 -128.5258 -144.9833 11.9466 1.4352 3.4281

JOB |

Energies

Energy Value Units
SCF Done: -966.167589116 Eh
Zero-point correction 0.433582 Eh
Thermal correction to Energy 0.457255 Eh
Thermal correction to Enthalpy 0.458199 Eh
Thermal correction to Gibbs Free Energy 0.381247 Eh
Sum of electronic and zero-point Energies -965.734008 Eh
Sum of electronic and thermal Energies -965.710334 Eh
Sum of electronic and thermal Enthalpies -965.709390 Eh
Sum of electronic and thermal Free Energies -965.786342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5517 -0.8779 0.0083 1.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7075 -127.1455 -145.5794 -11.8263 0.0009 1.3536

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