GENERAL INFO

Title: 000235419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.338819856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7574 1.7535 2.1937 3.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2711 -121.3123 -121.5570 -1.5672 1.1002 -5.6453

JOB |

Energies

Energy Value Units
SCF Done: -996.338779606 Eh
Zero-point correction 0.319180 Eh
Thermal correction to Energy 0.338528 Eh
Thermal correction to Enthalpy 0.339472 Eh
Thermal correction to Gibbs Free Energy 0.270848 Eh
Sum of electronic and zero-point Energies -996.019600 Eh
Sum of electronic and thermal Energies -996.000252 Eh
Sum of electronic and thermal Enthalpies -995.999308 Eh
Sum of electronic and thermal Free Energies -996.067931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8888 -1.8212 -1.9575 3.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5535 -122.2503 -120.9235 1.2621 -0.5399 -5.8936

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