GENERAL INFO

Title: 000227831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.250535622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2984 -1.1165 0.0513 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7725 -68.5004 -78.9988 7.9628 0.1528 -0.6549

JOB |

Energies

Energy Value Units
SCF Done: -556.250546090 Eh
Zero-point correction 0.215031 Eh
Thermal correction to Energy 0.226911 Eh
Thermal correction to Enthalpy 0.227856 Eh
Thermal correction to Gibbs Free Energy 0.177583 Eh
Sum of electronic and zero-point Energies -556.035515 Eh
Sum of electronic and thermal Energies -556.023635 Eh
Sum of electronic and thermal Enthalpies -556.022691 Eh
Sum of electronic and thermal Free Energies -556.072963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2855 1.1643 0.0670 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9018 -68.6946 -78.9972 8.2758 -0.0619 0.6349

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