GENERAL INFO

Title: 000238995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.277830803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3272 -0.3482 -1.3509 1.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7359 -74.8747 -78.6461 2.1296 -2.9394 -1.1116

JOB |

Energies

Energy Value Units
SCF Done: -577.277792386 Eh
Zero-point correction 0.223471 Eh
Thermal correction to Energy 0.236620 Eh
Thermal correction to Enthalpy 0.237564 Eh
Thermal correction to Gibbs Free Energy 0.182000 Eh
Sum of electronic and zero-point Energies -577.054321 Eh
Sum of electronic and thermal Energies -577.041173 Eh
Sum of electronic and thermal Enthalpies -577.040229 Eh
Sum of electronic and thermal Free Energies -577.095793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3105 -0.6381 -1.2450 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0731 -75.2096 -77.6771 1.7658 -3.0183 -2.0538

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