GENERAL INFO

Title: 000150948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.267252193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9704 -3.1036 -0.3906 3.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5685 -70.5179 -80.1624 -3.8858 0.3438 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -577.267261830 Eh
Zero-point correction 0.223781 Eh
Thermal correction to Energy 0.235957 Eh
Thermal correction to Enthalpy 0.236901 Eh
Thermal correction to Gibbs Free Energy 0.186575 Eh
Sum of electronic and zero-point Energies -577.043481 Eh
Sum of electronic and thermal Energies -577.031305 Eh
Sum of electronic and thermal Enthalpies -577.030361 Eh
Sum of electronic and thermal Free Energies -577.080687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9245 3.1393 0.3296 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8476 -70.8316 -80.1563 4.3157 -0.4127 -0.3817

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