GENERAL INFO

Title: 000270542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.899498903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2515 1.8125 -1.6594 2.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8000 -106.6766 -122.5760 3.5237 -6.0546 5.0515

JOB |

Energies

Energy Value Units
SCF Done: -955.899512756 Eh
Zero-point correction 0.265814 Eh
Thermal correction to Energy 0.284385 Eh
Thermal correction to Enthalpy 0.285329 Eh
Thermal correction to Gibbs Free Energy 0.217051 Eh
Sum of electronic and zero-point Energies -955.633699 Eh
Sum of electronic and thermal Energies -955.615128 Eh
Sum of electronic and thermal Enthalpies -955.614184 Eh
Sum of electronic and thermal Free Energies -955.682462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1420 1.9647 -1.9293 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4576 -108.1145 -124.2042 2.0171 -3.2633 5.4430

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