GENERAL INFO

Title: 000023130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16278
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: -847.254056085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5481 -1.9395 -1.9761 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0516 -108.0451 -124.4019 -12.4584 5.6901 2.6544

JOB |

Energies

Energy Value Units
SCF Done: -847.254056838 Eh
Zero-point correction 0.333801 Eh
Thermal correction to Energy 0.351068 Eh
Thermal correction to Enthalpy 0.352012 Eh
Thermal correction to Gibbs Free Energy 0.290104 Eh
Sum of electronic and zero-point Energies -846.920255 Eh
Sum of electronic and thermal Energies -846.902989 Eh
Sum of electronic and thermal Enthalpies -846.902045 Eh
Sum of electronic and thermal Free Energies -846.963953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5429 -1.9617 -1.9583 3.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3030 -108.2503 -124.4463 -12.6909 5.4811 2.5356

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