GENERAL INFO

Title: 000025238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 3
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: -921.143601677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 -0.7483 2.6443 2.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2208 -112.8663 -125.1063 1.1204 0.3205 -0.7487

JOB |

Energies

Energy Value Units
SCF Done: -921.143595046 Eh
Zero-point correction 0.309768 Eh
Thermal correction to Energy 0.330212 Eh
Thermal correction to Enthalpy 0.331156 Eh
Thermal correction to Gibbs Free Energy 0.255441 Eh
Sum of electronic and zero-point Energies -920.833827 Eh
Sum of electronic and thermal Energies -920.813383 Eh
Sum of electronic and thermal Enthalpies -920.812439 Eh
Sum of electronic and thermal Free Energies -920.888154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 0.5720 -2.6216 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1037 -113.0671 -123.8332 -1.2318 -0.5840 -1.4740

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