GENERAL INFO

Title: 000200664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 3
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: -1041.30634010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3586 0.9617 -1.6198 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0939 -133.4977 -147.2125 -4.6725 21.5319 3.7633

JOB |

Energies

Energy Value Units
SCF Done: -1041.30637007 Eh
Zero-point correction 0.442628 Eh
Thermal correction to Energy 0.465405 Eh
Thermal correction to Enthalpy 0.466349 Eh
Thermal correction to Gibbs Free Energy 0.392843 Eh
Sum of electronic and zero-point Energies -1040.863742 Eh
Sum of electronic and thermal Energies -1040.840965 Eh
Sum of electronic and thermal Enthalpies -1040.840021 Eh
Sum of electronic and thermal Free Energies -1040.913527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3559 1.0507 1.5672 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8515 -133.9266 -146.6587 6.4835 21.1476 -4.4791

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