GENERAL INFO

Title: 000151102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99480
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: -847.262714186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 -0.3098 1.2062 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7479 -106.6150 -125.9723 -1.6073 1.8956 -3.6799

JOB |

Energies

Energy Value Units
SCF Done: -847.262745313 Eh
Zero-point correction 0.331039 Eh
Thermal correction to Energy 0.350076 Eh
Thermal correction to Enthalpy 0.351020 Eh
Thermal correction to Gibbs Free Energy 0.280200 Eh
Sum of electronic and zero-point Energies -846.931707 Eh
Sum of electronic and thermal Energies -846.912670 Eh
Sum of electronic and thermal Enthalpies -846.911725 Eh
Sum of electronic and thermal Free Energies -846.982545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2441 -0.4617 -1.1474 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2998 -105.9944 -126.6519 1.7426 1.2139 1.0884

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