GENERAL INFO

Title: 000043519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.375692700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5255 1.3497 0.3542 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6408 -102.2152 -106.3501 1.3740 2.1303 0.2577

JOB |

Energies

Energy Value Units
SCF Done: -714.375671570 Eh
Zero-point correction 0.349414 Eh
Thermal correction to Energy 0.366784 Eh
Thermal correction to Enthalpy 0.367729 Eh
Thermal correction to Gibbs Free Energy 0.303276 Eh
Sum of electronic and zero-point Energies -714.026258 Eh
Sum of electronic and thermal Energies -714.008887 Eh
Sum of electronic and thermal Enthalpies -714.007943 Eh
Sum of electronic and thermal Free Energies -714.072396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5421 -1.3584 0.2906 1.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7016 -102.3656 -106.3658 1.1348 -1.9145 -0.1016

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