GENERAL INFO

Title: 000221311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19BrO3
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: -782.930333491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 -0.0365 -1.3628 1.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3490 -117.6389 -125.0566 -4.2693 5.7312 -3.2443

JOB |

Energies

Energy Value Units
SCF Done: -782.930403045 Eh
Zero-point correction 0.300575 Eh
Thermal correction to Energy 0.320329 Eh
Thermal correction to Enthalpy 0.321273 Eh
Thermal correction to Gibbs Free Energy 0.247859 Eh
Sum of electronic and zero-point Energies -782.629828 Eh
Sum of electronic and thermal Energies -782.610074 Eh
Sum of electronic and thermal Enthalpies -782.609130 Eh
Sum of electronic and thermal Free Energies -782.682544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0278 -0.3127 -1.3289 1.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0194 -113.9103 -125.8667 -7.8645 -4.1955 2.7859

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