GENERAL INFO

Title: 000078673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -653.356355996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1043 -3.5145 -0.2077 5.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8673 -83.9221 -87.4267 -4.7621 1.4477 -0.6954

JOB |

Energies

Energy Value Units
SCF Done: -653.356352772 Eh
Zero-point correction 0.233597 Eh
Thermal correction to Energy 0.247901 Eh
Thermal correction to Enthalpy 0.248846 Eh
Thermal correction to Gibbs Free Energy 0.191480 Eh
Sum of electronic and zero-point Energies -653.122756 Eh
Sum of electronic and thermal Energies -653.108451 Eh
Sum of electronic and thermal Enthalpies -653.107507 Eh
Sum of electronic and thermal Free Energies -653.164872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0897 -3.5355 -0.1632 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2660 -84.4405 -87.1678 4.9534 1.8723 1.1049

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