GENERAL INFO

Title: 000287621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O3
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: -1078.15176448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2819 0.0375 1.2817 1.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6375 -141.4308 -148.8708 -5.8836 -6.0062 -1.9267

JOB |

Energies

Energy Value Units
SCF Done: -1078.15178072 Eh
Zero-point correction 0.427916 Eh
Thermal correction to Energy 0.450157 Eh
Thermal correction to Enthalpy 0.451101 Eh
Thermal correction to Gibbs Free Energy 0.377378 Eh
Sum of electronic and zero-point Energies -1077.723865 Eh
Sum of electronic and thermal Energies -1077.701623 Eh
Sum of electronic and thermal Enthalpies -1077.700679 Eh
Sum of electronic and thermal Free Energies -1077.774402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 -0.0085 -1.2901 1.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9144 -141.5895 -149.1986 4.7802 -4.9532 1.8420

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