GENERAL INFO

Title: 000223823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131487
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: -637.354321959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 2.4987 -0.0455 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6134 -90.7187 -87.7014 -20.0117 0.3281 0.1445

JOB |

Energies

Energy Value Units
SCF Done: -637.354324189 Eh
Zero-point correction 0.328681 Eh
Thermal correction to Energy 0.346879 Eh
Thermal correction to Enthalpy 0.347824 Eh
Thermal correction to Gibbs Free Energy 0.279524 Eh
Sum of electronic and zero-point Energies -637.025643 Eh
Sum of electronic and thermal Energies -637.007445 Eh
Sum of electronic and thermal Enthalpies -637.006501 Eh
Sum of electronic and thermal Free Energies -637.074800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 -2.5009 -0.0074 2.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5989 -90.9324 -87.6974 -20.2517 -0.0542 0.0091

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