GENERAL INFO

Title: 000102780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81779
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: -577.266565698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 0.3520 -1.3766 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9504 -74.8042 -78.2962 1.3743 -2.8437 0.8165

JOB |

Energies

Energy Value Units
SCF Done: -577.266584986 Eh
Zero-point correction 0.223028 Eh
Thermal correction to Energy 0.236521 Eh
Thermal correction to Enthalpy 0.237466 Eh
Thermal correction to Gibbs Free Energy 0.181325 Eh
Sum of electronic and zero-point Energies -577.043557 Eh
Sum of electronic and thermal Energies -577.030064 Eh
Sum of electronic and thermal Enthalpies -577.029119 Eh
Sum of electronic and thermal Free Energies -577.085260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1758 -0.1360 -1.4299 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4336 -74.7036 -77.7611 0.5685 3.4607 -0.2501

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