GENERAL INFO

Title: 000068703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.369287320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3147 -0.5669 -0.3254 1.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6158 -113.6403 -113.1183 -5.6011 -6.2782 -4.2114

JOB |

Energies

Energy Value Units
SCF Done: -788.369251572 Eh
Zero-point correction 0.329872 Eh
Thermal correction to Energy 0.347805 Eh
Thermal correction to Enthalpy 0.348749 Eh
Thermal correction to Gibbs Free Energy 0.283457 Eh
Sum of electronic and zero-point Energies -788.039380 Eh
Sum of electronic and thermal Energies -788.021447 Eh
Sum of electronic and thermal Enthalpies -788.020502 Eh
Sum of electronic and thermal Free Energies -788.085794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3323 0.4755 0.3936 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3157 -112.6216 -113.8536 6.4660 6.0362 -4.0303

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