GENERAL INFO

Title: 000154971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -863.493321243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 0.8806 1.2675 1.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8434 -109.4219 -113.1960 5.1187 -0.1790 5.7948

JOB |

Energies

Energy Value Units
SCF Done: -863.493327864 Eh
Zero-point correction 0.335776 Eh
Thermal correction to Energy 0.354221 Eh
Thermal correction to Enthalpy 0.355165 Eh
Thermal correction to Gibbs Free Energy 0.285913 Eh
Sum of electronic and zero-point Energies -863.157552 Eh
Sum of electronic and thermal Energies -863.139107 Eh
Sum of electronic and thermal Enthalpies -863.138163 Eh
Sum of electronic and thermal Free Energies -863.207415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9228 -0.9219 -1.2929 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3730 -110.1940 -113.0968 -4.9432 0.1949 5.5398

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