GENERAL INFO

Title: 000007633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.781175278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0326 1.5473 1.0787 2.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1957 -85.7361 -92.9975 -0.2104 -3.3550 -2.4573

JOB |

Energies

Energy Value Units
SCF Done: -655.781182119 Eh
Zero-point correction 0.277931 Eh
Thermal correction to Energy 0.294090 Eh
Thermal correction to Enthalpy 0.295034 Eh
Thermal correction to Gibbs Free Energy 0.232752 Eh
Sum of electronic and zero-point Energies -655.503252 Eh
Sum of electronic and thermal Energies -655.487093 Eh
Sum of electronic and thermal Enthalpies -655.486148 Eh
Sum of electronic and thermal Free Energies -655.548430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0415 -1.5539 -1.0606 2.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3753 -85.7502 -93.1503 -0.0591 3.0145 -2.4438

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