GENERAL INFO

Title: 000099576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63411
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: -864.633586180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3176 1.9033 1.8927 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6002 -116.8279 -109.8587 6.0963 -7.1932 -4.4717

JOB |

Energies

Energy Value Units
SCF Done: -864.633577778 Eh
Zero-point correction 0.353516 Eh
Thermal correction to Energy 0.375032 Eh
Thermal correction to Enthalpy 0.375977 Eh
Thermal correction to Gibbs Free Energy 0.299940 Eh
Sum of electronic and zero-point Energies -864.280062 Eh
Sum of electronic and thermal Energies -864.258545 Eh
Sum of electronic and thermal Enthalpies -864.257601 Eh
Sum of electronic and thermal Free Energies -864.333638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9863 -2.0055 2.4357 5.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5720 -116.6317 -113.6613 7.2387 4.9882 5.2204

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