GENERAL INFO

Title: 000248591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150519
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: -1079.38271778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9105 2.7553 0.4317 2.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1953 -143.2268 -149.6876 -3.7609 30.9972 -0.7598

JOB |

Energies

Energy Value Units
SCF Done: -1079.38260154 Eh
Zero-point correction 0.451449 Eh
Thermal correction to Energy 0.473618 Eh
Thermal correction to Enthalpy 0.474562 Eh
Thermal correction to Gibbs Free Energy 0.401603 Eh
Sum of electronic and zero-point Energies -1078.931152 Eh
Sum of electronic and thermal Energies -1078.908983 Eh
Sum of electronic and thermal Enthalpies -1078.908039 Eh
Sum of electronic and thermal Free Energies -1078.980998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 2.7853 0.0793 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.0974 -143.4797 -148.6497 0.0956 30.2959 -1.4919

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