GENERAL INFO

Title: 000173648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.650977573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 1.0739 -0.0226 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3085 -112.0550 -114.5003 0.6494 5.8469 -7.7367

JOB |

Energies

Energy Value Units
SCF Done: -864.650994989 Eh
Zero-point correction 0.354253 Eh
Thermal correction to Energy 0.374503 Eh
Thermal correction to Enthalpy 0.375447 Eh
Thermal correction to Gibbs Free Energy 0.304681 Eh
Sum of electronic and zero-point Energies -864.296742 Eh
Sum of electronic and thermal Energies -864.276492 Eh
Sum of electronic and thermal Enthalpies -864.275548 Eh
Sum of electronic and thermal Free Energies -864.346314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 1.0596 -0.0377 1.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6887 -112.0299 -114.2951 0.9679 6.0846 -7.6647

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