GENERAL INFO

Title: 000061202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44993
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: -503.305851628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 0.4749 -1.6582 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7535 -67.3172 -77.3623 0.2944 -4.8952 4.6337

JOB |

Energies

Energy Value Units
SCF Done: -503.305854601 Eh
Zero-point correction 0.241390 Eh
Thermal correction to Energy 0.254167 Eh
Thermal correction to Enthalpy 0.255111 Eh
Thermal correction to Gibbs Free Energy 0.200541 Eh
Sum of electronic and zero-point Energies -503.064465 Eh
Sum of electronic and thermal Energies -503.051688 Eh
Sum of electronic and thermal Enthalpies -503.050744 Eh
Sum of electronic and thermal Free Energies -503.105313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9726 -0.4955 1.6449 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1313 -67.4832 -77.2428 -0.2692 4.4457 4.8404

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