GENERAL INFO

Title: 000006080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 3
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: -826.597987066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1827 -1.7477 3.4670 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6396 -98.0213 -118.3821 -6.7842 -0.5321 -1.1126

JOB |

Energies

Energy Value Units
SCF Done: -826.597974916 Eh
Zero-point correction 0.348152 Eh
Thermal correction to Energy 0.368602 Eh
Thermal correction to Enthalpy 0.369546 Eh
Thermal correction to Gibbs Free Energy 0.298816 Eh
Sum of electronic and zero-point Energies -826.249822 Eh
Sum of electronic and thermal Energies -826.229373 Eh
Sum of electronic and thermal Enthalpies -826.228429 Eh
Sum of electronic and thermal Free Energies -826.299159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 1.7031 -3.4881 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9841 -97.7391 -118.9394 7.2951 0.2275 -1.1792

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