GENERAL INFO

Title: 000162489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.336995951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 1.1480 -0.1024 1.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1114 -112.9614 -141.5987 -3.4526 -4.4211 -2.0745

JOB |

Energies

Energy Value Units
SCF Done: -996.336992942 Eh
Zero-point correction 0.315257 Eh
Thermal correction to Energy 0.335811 Eh
Thermal correction to Enthalpy 0.336755 Eh
Thermal correction to Gibbs Free Energy 0.264231 Eh
Sum of electronic and zero-point Energies -996.021736 Eh
Sum of electronic and thermal Energies -996.001182 Eh
Sum of electronic and thermal Enthalpies -996.000238 Eh
Sum of electronic and thermal Free Energies -996.072762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5285 1.1524 0.0897 1.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5143 -112.7693 -141.4951 3.3468 -5.0602 1.8240

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