GENERAL INFO

Title: 000157628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 5
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: -1071.41735753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3967 -0.6073 1.5568 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6499 -124.1447 -151.5189 0.2996 13.0868 3.9651

JOB |

Energies

Energy Value Units
SCF Done: -1071.41725107 Eh
Zero-point correction 0.315173 Eh
Thermal correction to Energy 0.338739 Eh
Thermal correction to Enthalpy 0.339683 Eh
Thermal correction to Gibbs Free Energy 0.256833 Eh
Sum of electronic and zero-point Energies -1071.102078 Eh
Sum of electronic and thermal Energies -1071.078512 Eh
Sum of electronic and thermal Enthalpies -1071.077568 Eh
Sum of electronic and thermal Free Energies -1071.160418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 1.4229 1.2486 2.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2515 -127.3520 -148.4148 -2.2305 -13.5576 -8.3194

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