GENERAL INFO

Title: 000071261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.565638688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 3.2501 2.0338 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7284 -100.3084 -110.3102 5.9323 5.0700 -3.4634

JOB |

Energies

Energy Value Units
SCF Done: -789.565603811 Eh
Zero-point correction 0.351301 Eh
Thermal correction to Energy 0.371408 Eh
Thermal correction to Enthalpy 0.372352 Eh
Thermal correction to Gibbs Free Energy 0.300010 Eh
Sum of electronic and zero-point Energies -789.214303 Eh
Sum of electronic and thermal Energies -789.194196 Eh
Sum of electronic and thermal Enthalpies -789.193252 Eh
Sum of electronic and thermal Free Energies -789.265594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2094 3.3891 -1.9149 4.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8946 -101.7261 -110.1363 -6.2834 4.4819 4.3418

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