GENERAL INFO

Title: 000290255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182753
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: -637.296563427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 0.3251 -2.5044 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0050 -87.3311 -89.8804 0.1661 1.4636 -1.5122

JOB |

Energies

Energy Value Units
SCF Done: -637.296449909 Eh
Zero-point correction 0.326029 Eh
Thermal correction to Energy 0.342974 Eh
Thermal correction to Enthalpy 0.343918 Eh
Thermal correction to Gibbs Free Energy 0.283360 Eh
Sum of electronic and zero-point Energies -636.970421 Eh
Sum of electronic and thermal Energies -636.953476 Eh
Sum of electronic and thermal Enthalpies -636.952532 Eh
Sum of electronic and thermal Free Energies -637.013089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8119 -0.6320 -2.4229 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9348 -87.0582 -90.4056 -0.0445 -1.1091 1.0445

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