GENERAL INFO

Title: 000220361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27BrO3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1054.12193716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4392 4.2799 3.5502 5.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1970 -158.1749 -160.3918 -0.8705 7.2204 -7.6651

JOB |

Energies

Energy Value Units
SCF Done: -1054.12201257 Eh
Zero-point correction 0.431628 Eh
Thermal correction to Energy 0.457649 Eh
Thermal correction to Enthalpy 0.458593 Eh
Thermal correction to Gibbs Free Energy 0.374878 Eh
Sum of electronic and zero-point Energies -1053.690384 Eh
Sum of electronic and thermal Energies -1053.664364 Eh
Sum of electronic and thermal Enthalpies -1053.663419 Eh
Sum of electronic and thermal Free Energies -1053.747135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6694 5.3769 1.1396 5.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1959 -161.5357 -152.8460 1.6577 6.4546 -3.6084

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