GENERAL INFO

Title: 000031622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -923.442826229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 0.2628 -1.5894 1.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3002 -117.5517 -126.1875 5.3876 0.9754 3.1447

JOB |

Energies

Energy Value Units
SCF Done: -923.442844224 Eh
Zero-point correction 0.349490 Eh
Thermal correction to Energy 0.372938 Eh
Thermal correction to Enthalpy 0.373882 Eh
Thermal correction to Gibbs Free Energy 0.292749 Eh
Sum of electronic and zero-point Energies -923.093355 Eh
Sum of electronic and thermal Energies -923.069907 Eh
Sum of electronic and thermal Enthalpies -923.068962 Eh
Sum of electronic and thermal Free Energies -923.150095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 -0.0344 -1.6267 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2258 -117.3322 -127.1219 4.3788 0.8247 1.1507

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