GENERAL INFO

Title: 000290627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10O4
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: -991.553562310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6683 -2.2165 -0.0012 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9817 -119.1294 -120.3254 32.0088 -0.0134 -0.0300

JOB |

Energies

Energy Value Units
SCF Done: -991.553584106 Eh
Zero-point correction 0.228106 Eh
Thermal correction to Energy 0.244064 Eh
Thermal correction to Enthalpy 0.245008 Eh
Thermal correction to Gibbs Free Energy 0.184539 Eh
Sum of electronic and zero-point Energies -991.325478 Eh
Sum of electronic and thermal Energies -991.309520 Eh
Sum of electronic and thermal Enthalpies -991.308576 Eh
Sum of electronic and thermal Free Energies -991.369045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6962 2.2079 -0.0025 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1953 -120.1447 -120.3259 32.0621 -0.0070 0.0334

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