GENERAL INFO

Title: 000201768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121609
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: -788.306696108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1118 -0.9740 1.8759 2.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7123 -105.4901 -113.6026 -3.7138 1.4034 2.8751

JOB |

Energies

Energy Value Units
SCF Done: -788.306690626 Eh
Zero-point correction 0.329963 Eh
Thermal correction to Energy 0.347843 Eh
Thermal correction to Enthalpy 0.348787 Eh
Thermal correction to Gibbs Free Energy 0.281235 Eh
Sum of electronic and zero-point Energies -787.976728 Eh
Sum of electronic and thermal Energies -787.958848 Eh
Sum of electronic and thermal Enthalpies -787.957904 Eh
Sum of electronic and thermal Free Energies -788.025456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8563 2.0771 1.0806 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0457 -110.1728 -108.0922 -5.1178 0.0010 -4.4334

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