GENERAL INFO

Title: 000113773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -752.442401655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 0.4190 2.2147 2.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5577 -110.0539 -104.0760 -2.7881 -7.9204 2.1822

JOB |

Energies

Energy Value Units
SCF Done: -752.442419855 Eh
Zero-point correction 0.357509 Eh
Thermal correction to Energy 0.374059 Eh
Thermal correction to Enthalpy 0.375003 Eh
Thermal correction to Gibbs Free Energy 0.312946 Eh
Sum of electronic and zero-point Energies -752.084911 Eh
Sum of electronic and thermal Energies -752.068361 Eh
Sum of electronic and thermal Enthalpies -752.067417 Eh
Sum of electronic and thermal Free Energies -752.129474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 -0.2308 -2.2442 2.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3291 -110.4246 -104.1803 2.0684 8.2911 1.4963

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