GENERAL INFO

Title: 000247491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149943
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: -556.234280115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8325 0.1149 -0.5534 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7395 -65.7255 -78.7642 2.6242 1.2144 -3.8618

JOB |

Energies

Energy Value Units
SCF Done: -556.234284146 Eh
Zero-point correction 0.214508 Eh
Thermal correction to Energy 0.226536 Eh
Thermal correction to Enthalpy 0.227480 Eh
Thermal correction to Gibbs Free Energy 0.176535 Eh
Sum of electronic and zero-point Energies -556.019776 Eh
Sum of electronic and thermal Energies -556.007749 Eh
Sum of electronic and thermal Enthalpies -556.006804 Eh
Sum of electronic and thermal Free Energies -556.057749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8227 -0.0429 0.6103 2.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9859 -66.2633 -78.6427 -3.5237 1.1598 4.3316

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