GENERAL INFO

Title: 000061084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.312456311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8208 -1.0570 -0.6532 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7191 -73.3448 -75.9675 -3.3784 2.5903 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -503.312535681 Eh
Zero-point correction 0.241456 Eh
Thermal correction to Energy 0.254226 Eh
Thermal correction to Enthalpy 0.255170 Eh
Thermal correction to Gibbs Free Energy 0.201520 Eh
Sum of electronic and zero-point Energies -503.071080 Eh
Sum of electronic and thermal Energies -503.058309 Eh
Sum of electronic and thermal Enthalpies -503.057365 Eh
Sum of electronic and thermal Free Energies -503.111015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8021 -1.1798 0.4692 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4279 -73.5015 -75.9096 3.1399 2.9947 0.3315

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