GENERAL INFO

Title: 000246917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151348
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: -637.347624413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 -0.3156 -1.8840 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1785 -86.7691 -92.2227 -3.4193 2.1757 1.0764

JOB |

Energies

Energy Value Units
SCF Done: -637.347514624 Eh
Zero-point correction 0.326180 Eh
Thermal correction to Energy 0.344126 Eh
Thermal correction to Enthalpy 0.345070 Eh
Thermal correction to Gibbs Free Energy 0.281002 Eh
Sum of electronic and zero-point Energies -637.021335 Eh
Sum of electronic and thermal Energies -637.003389 Eh
Sum of electronic and thermal Enthalpies -637.002445 Eh
Sum of electronic and thermal Free Energies -637.066513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 0.1329 -1.8890 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5550 -86.7577 -92.0090 -3.9029 -2.0752 -1.4023

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