GENERAL INFO

Title: 000015110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 7
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: -1219.40513095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 1.6269 -0.0047 1.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2182 -129.9192 -142.4199 -0.0264 -12.9821 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -1219.40513830 Eh
Zero-point correction 0.280051 Eh
Thermal correction to Energy 0.303622 Eh
Thermal correction to Enthalpy 0.304566 Eh
Thermal correction to Gibbs Free Energy 0.223575 Eh
Sum of electronic and zero-point Energies -1219.125087 Eh
Sum of electronic and thermal Energies -1219.101516 Eh
Sum of electronic and thermal Enthalpies -1219.100572 Eh
Sum of electronic and thermal Free Energies -1219.181564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.0036 -1.6270 1.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8739 -141.7640 -129.8881 -13.7561 -0.0360 -0.0360

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