GENERAL INFO

Title: 000233818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.939871209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 -1.1216 0.4251 1.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2844 -89.7423 -83.0982 -7.4096 1.6914 1.2364

JOB |

Energies

Energy Value Units
SCF Done: -634.939795772 Eh
Zero-point correction 0.284996 Eh
Thermal correction to Energy 0.299433 Eh
Thermal correction to Enthalpy 0.300377 Eh
Thermal correction to Gibbs Free Energy 0.245965 Eh
Sum of electronic and zero-point Energies -634.654799 Eh
Sum of electronic and thermal Energies -634.640363 Eh
Sum of electronic and thermal Enthalpies -634.639418 Eh
Sum of electronic and thermal Free Energies -634.693830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -1.1114 0.4600 1.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5222 -89.3334 -83.3407 -7.4707 1.9934 1.6878

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