GENERAL INFO

Title: 000105595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94340
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: -655.781369189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 1.8207 -0.0388 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9847 -92.7823 -89.1245 3.4346 2.1651 2.9120

JOB |

Energies

Energy Value Units
SCF Done: -655.781303521 Eh
Zero-point correction 0.277856 Eh
Thermal correction to Energy 0.293965 Eh
Thermal correction to Enthalpy 0.294909 Eh
Thermal correction to Gibbs Free Energy 0.233064 Eh
Sum of electronic and zero-point Energies -655.503448 Eh
Sum of electronic and thermal Energies -655.487339 Eh
Sum of electronic and thermal Enthalpies -655.486395 Eh
Sum of electronic and thermal Free Energies -655.548239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3354 1.8048 0.1937 1.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9469 -92.1255 -89.7387 -3.5884 1.6586 -3.1939

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