GENERAL INFO

Title: 000071694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46271
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: -902.736691159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 3.4072 0.1228 3.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4247 -122.0473 -121.5530 -9.6076 2.2623 -1.9835

JOB |

Energies

Energy Value Units
SCF Done: -902.736552142 Eh
Zero-point correction 0.361103 Eh
Thermal correction to Energy 0.380152 Eh
Thermal correction to Enthalpy 0.381097 Eh
Thermal correction to Gibbs Free Energy 0.311119 Eh
Sum of electronic and zero-point Energies -902.375449 Eh
Sum of electronic and thermal Energies -902.356400 Eh
Sum of electronic and thermal Enthalpies -902.355456 Eh
Sum of electronic and thermal Free Energies -902.425433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7580 3.4263 0.0586 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6148 -121.6713 -121.3766 10.5110 2.5609 1.9535

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