GENERAL INFO

Title: 000245466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.336374918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0961 -1.9175 -0.7633 2.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7339 -94.7242 -85.1540 8.4931 2.7493 -3.4364

JOB |

Energies

Energy Value Units
SCF Done: -637.336369969 Eh
Zero-point correction 0.327282 Eh
Thermal correction to Energy 0.345519 Eh
Thermal correction to Enthalpy 0.346464 Eh
Thermal correction to Gibbs Free Energy 0.279384 Eh
Sum of electronic and zero-point Energies -637.009087 Eh
Sum of electronic and thermal Energies -636.990851 Eh
Sum of electronic and thermal Enthalpies -636.989906 Eh
Sum of electronic and thermal Free Energies -637.056986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 1.9010 0.7526 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3576 -95.3146 -85.1458 -8.2710 -2.5745 -3.4975

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