GENERAL INFO

Title: 000271828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O2
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: -1005.44522567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 2.0108 -0.6450 2.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0472 -139.3963 -148.9273 0.0395 -0.0129 1.1744

JOB |

Energies

Energy Value Units
SCF Done: -1005.44522164 Eh
Zero-point correction 0.462400 Eh
Thermal correction to Energy 0.488655 Eh
Thermal correction to Enthalpy 0.489599 Eh
Thermal correction to Gibbs Free Energy 0.402400 Eh
Sum of electronic and zero-point Energies -1004.982822 Eh
Sum of electronic and thermal Energies -1004.956567 Eh
Sum of electronic and thermal Enthalpies -1004.955622 Eh
Sum of electronic and thermal Free Energies -1005.042821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.9348 0.8450 2.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0425 -139.2167 -149.1407 -0.0005 -0.0005 -0.2632

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