GENERAL INFO

Title: 000144119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 2
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: -847.170040072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.4535 0.0031 0.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2350 -130.3393 -103.4587 0.0378 10.8414 0.1529

JOB |

Energies

Energy Value Units
SCF Done: -847.170107671 Eh
Zero-point correction 0.331906 Eh
Thermal correction to Energy 0.349699 Eh
Thermal correction to Enthalpy 0.350643 Eh
Thermal correction to Gibbs Free Energy 0.287772 Eh
Sum of electronic and zero-point Energies -846.838201 Eh
Sum of electronic and thermal Energies -846.820409 Eh
Sum of electronic and thermal Enthalpies -846.819465 Eh
Sum of electronic and thermal Free Energies -846.882335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0003 -0.4534 0.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3284 -102.3616 -130.3860 -10.6428 -0.0079 0.0012

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