GENERAL INFO

Title: 000043132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.194305701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5684 -1.1645 -2.8969 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1077 -100.0119 -105.7724 0.8240 1.3565 2.3358

JOB |

Energies

Energy Value Units
SCF Done: -713.194266143 Eh
Zero-point correction 0.325711 Eh
Thermal correction to Energy 0.342389 Eh
Thermal correction to Enthalpy 0.343334 Eh
Thermal correction to Gibbs Free Energy 0.277650 Eh
Sum of electronic and zero-point Energies -712.868555 Eh
Sum of electronic and thermal Energies -712.851877 Eh
Sum of electronic and thermal Enthalpies -712.850933 Eh
Sum of electronic and thermal Free Energies -712.916617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5523 -2.6237 -1.7162 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4097 -99.5437 -106.4946 0.8686 0.8155 -2.0997

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