GENERAL INFO

Title: 000264255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.247617162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9358 0.2963 1.4423 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1848 -121.7224 -133.5407 2.5976 0.6628 -0.1722

JOB |

Energies

Energy Value Units
SCF Done: -886.247696582 Eh
Zero-point correction 0.345644 Eh
Thermal correction to Energy 0.364905 Eh
Thermal correction to Enthalpy 0.365849 Eh
Thermal correction to Gibbs Free Energy 0.295945 Eh
Sum of electronic and zero-point Energies -885.902053 Eh
Sum of electronic and thermal Energies -885.882792 Eh
Sum of electronic and thermal Enthalpies -885.881848 Eh
Sum of electronic and thermal Free Energies -885.951752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8467 0.0286 -1.5260 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8588 -122.4378 -133.0747 -1.1903 2.2566 -0.5499

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