GENERAL INFO

Title: 000057663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -750.321712876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6895 -3.4687 0.1634 6.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7641 -102.7952 -106.1798 18.8975 -0.4113 -1.0493

JOB |

Energies

Energy Value Units
SCF Done: -750.321718312 Eh
Zero-point correction 0.324678 Eh
Thermal correction to Energy 0.343092 Eh
Thermal correction to Enthalpy 0.344037 Eh
Thermal correction to Gibbs Free Energy 0.275781 Eh
Sum of electronic and zero-point Energies -749.997040 Eh
Sum of electronic and thermal Energies -749.978626 Eh
Sum of electronic and thermal Enthalpies -749.977682 Eh
Sum of electronic and thermal Free Energies -750.045938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8655 -3.1656 0.0395 6.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6241 -100.3235 -106.2859 -18.0771 0.0464 0.1672

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