GENERAL INFO

Title: 000207740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 O 5
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: -1415.50632736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1020 -1.9374 -0.5055 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7883 -118.3761 -130.2109 -3.2773 5.6964 -1.6997

JOB |

Energies

Energy Value Units
SCF Done: -1415.50621747 Eh
Zero-point correction 0.274322 Eh
Thermal correction to Energy 0.292226 Eh
Thermal correction to Enthalpy 0.293171 Eh
Thermal correction to Gibbs Free Energy 0.225555 Eh
Sum of electronic and zero-point Energies -1415.231896 Eh
Sum of electronic and thermal Energies -1415.213991 Eh
Sum of electronic and thermal Enthalpies -1415.213047 Eh
Sum of electronic and thermal Free Energies -1415.280663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6723 -2.3621 0.2132 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9186 -120.7101 -127.4833 4.6685 5.2289 -6.6499

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