GENERAL INFO

Title: 000113866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87385
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: -864.667452175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 1.4534 3.6574 3.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7316 -116.5363 -114.5111 -0.9806 0.2380 -8.7838

JOB |

Energies

Energy Value Units
SCF Done: -864.667447859 Eh
Zero-point correction 0.354877 Eh
Thermal correction to Energy 0.376148 Eh
Thermal correction to Enthalpy 0.377092 Eh
Thermal correction to Gibbs Free Energy 0.300458 Eh
Sum of electronic and zero-point Energies -864.312571 Eh
Sum of electronic and thermal Energies -864.291300 Eh
Sum of electronic and thermal Enthalpies -864.290356 Eh
Sum of electronic and thermal Free Energies -864.366989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5301 -1.2962 3.7032 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1617 -115.4355 -115.1290 -2.2089 1.3494 8.3670

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