GENERAL INFO

Title: 000291740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O5
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: -1069.11767076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5327 1.5455 -0.0654 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2883 -107.8531 -139.9522 -8.0871 3.3939 3.2232

JOB |

Energies

Energy Value Units
SCF Done: -1069.11769487 Eh
Zero-point correction 0.276127 Eh
Thermal correction to Energy 0.296007 Eh
Thermal correction to Enthalpy 0.296951 Eh
Thermal correction to Gibbs Free Energy 0.226758 Eh
Sum of electronic and zero-point Energies -1068.841568 Eh
Sum of electronic and thermal Energies -1068.821688 Eh
Sum of electronic and thermal Enthalpies -1068.820744 Eh
Sum of electronic and thermal Free Energies -1068.890937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7282 -1.4583 -0.1400 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3789 -105.9161 -140.1404 -6.4035 -4.0565 -0.9691

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