GENERAL INFO

Title: 000287620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O3
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: -1079.35340143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 -1.1188 0.5984 1.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8084 -143.7132 -149.2755 2.1843 -6.1812 0.8817

JOB |

Energies

Energy Value Units
SCF Done: -1079.35327355 Eh
Zero-point correction 0.451570 Eh
Thermal correction to Energy 0.473913 Eh
Thermal correction to Enthalpy 0.474857 Eh
Thermal correction to Gibbs Free Energy 0.400872 Eh
Sum of electronic and zero-point Energies -1078.901704 Eh
Sum of electronic and thermal Energies -1078.879361 Eh
Sum of electronic and thermal Enthalpies -1078.878417 Eh
Sum of electronic and thermal Free Energies -1078.952402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3920 1.1643 -0.4887 1.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5527 -143.9187 -149.3098 -3.4146 4.8835 1.3251

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