GENERAL INFO

Title: 000247587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.255804222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 0.9130 -1.7404 2.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9693 -123.3684 -114.4327 -4.6774 6.3698 11.6018

JOB |

Energies

Energy Value Units
SCF Done: -847.255818673 Eh
Zero-point correction 0.330580 Eh
Thermal correction to Energy 0.349706 Eh
Thermal correction to Enthalpy 0.350650 Eh
Thermal correction to Gibbs Free Energy 0.281562 Eh
Sum of electronic and zero-point Energies -846.925239 Eh
Sum of electronic and thermal Energies -846.906113 Eh
Sum of electronic and thermal Enthalpies -846.905169 Eh
Sum of electronic and thermal Free Energies -846.974256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8834 -1.3245 1.4825 2.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5386 -128.4448 -109.7357 5.3962 -4.8372 8.4550

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