GENERAL INFO

Title: 000222562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.083348396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 0.2791 1.6979 2.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1813 -73.4633 -72.4991 2.2237 -4.8000 2.8544

JOB |

Energies

Energy Value Units
SCF Done: -502.083346827 Eh
Zero-point correction 0.218375 Eh
Thermal correction to Energy 0.230822 Eh
Thermal correction to Enthalpy 0.231766 Eh
Thermal correction to Gibbs Free Energy 0.178307 Eh
Sum of electronic and zero-point Energies -501.864972 Eh
Sum of electronic and thermal Energies -501.852525 Eh
Sum of electronic and thermal Enthalpies -501.851581 Eh
Sum of electronic and thermal Free Energies -501.905039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0242 1.3064 -1.1905 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6005 -70.1781 -75.6138 1.9805 -4.3818 -1.8413

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