GENERAL INFO

Title: 000021260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2
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: -885.280964867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 0.2677 -2.4039 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8104 -114.9478 -120.6504 5.9002 -6.2404 6.5464

JOB |

Energies

Energy Value Units
SCF Done: -885.281076410 Eh
Zero-point correction 0.337842 Eh
Thermal correction to Energy 0.356423 Eh
Thermal correction to Enthalpy 0.357367 Eh
Thermal correction to Gibbs Free Energy 0.290957 Eh
Sum of electronic and zero-point Energies -884.943235 Eh
Sum of electronic and thermal Energies -884.924654 Eh
Sum of electronic and thermal Enthalpies -884.923709 Eh
Sum of electronic and thermal Free Energies -884.990119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 0.4835 2.2791 2.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9033 -113.7316 -121.8318 -4.4852 -6.9639 -6.3866

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