GENERAL INFO

Title: 000053637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35211
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: -902.734598317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4109 1.9761 -1.2189 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0361 -114.1863 -121.4033 9.6334 -3.9525 4.9333

JOB |

Energies

Energy Value Units
SCF Done: -902.734597953 Eh
Zero-point correction 0.360770 Eh
Thermal correction to Energy 0.382290 Eh
Thermal correction to Enthalpy 0.383235 Eh
Thermal correction to Gibbs Free Energy 0.310433 Eh
Sum of electronic and zero-point Energies -902.373828 Eh
Sum of electronic and thermal Energies -902.352307 Eh
Sum of electronic and thermal Enthalpies -902.351363 Eh
Sum of electronic and thermal Free Energies -902.424165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4117 -1.9819 1.2068 4.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7531 -114.3949 -121.3131 -9.6756 3.8122 5.0544

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