GENERAL INFO

Title: 000232320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO2
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: -676.588485493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 -0.9364 -1.2957 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0445 -90.3181 -96.7865 5.3214 4.7490 -6.4077

JOB |

Energies

Energy Value Units
SCF Done: -676.588454677 Eh
Zero-point correction 0.354153 Eh
Thermal correction to Energy 0.374011 Eh
Thermal correction to Enthalpy 0.374956 Eh
Thermal correction to Gibbs Free Energy 0.303159 Eh
Sum of electronic and zero-point Energies -676.234302 Eh
Sum of electronic and thermal Energies -676.214443 Eh
Sum of electronic and thermal Enthalpies -676.213499 Eh
Sum of electronic and thermal Free Energies -676.285296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8704 -1.0125 -1.2376 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8650 -91.4573 -95.7341 5.7603 4.4347 -6.8164

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