GENERAL INFO

Title: 000068673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -902.624145040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 -1.5694 -0.7606 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4471 -117.1147 -123.2063 5.4997 2.3538 -7.0165

JOB |

Energies

Energy Value Units
SCF Done: -902.624130204 Eh
Zero-point correction 0.356591 Eh
Thermal correction to Energy 0.379050 Eh
Thermal correction to Enthalpy 0.379994 Eh
Thermal correction to Gibbs Free Energy 0.302572 Eh
Sum of electronic and zero-point Energies -902.267539 Eh
Sum of electronic and thermal Energies -902.245081 Eh
Sum of electronic and thermal Enthalpies -902.244136 Eh
Sum of electronic and thermal Free Energies -902.321558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0721 1.4070 1.0651 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4002 -115.2110 -125.4795 -1.7586 -2.1935 -5.3300

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