GENERAL INFO

Title: 000180037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109762
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: -902.618678308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5746 -2.3132 1.0241 6.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6144 -133.4024 -122.2680 -1.2122 -0.1185 5.9242

JOB |

Energies

Energy Value Units
SCF Done: -902.618745962 Eh
Zero-point correction 0.357715 Eh
Thermal correction to Energy 0.379025 Eh
Thermal correction to Enthalpy 0.379969 Eh
Thermal correction to Gibbs Free Energy 0.307904 Eh
Sum of electronic and zero-point Energies -902.261031 Eh
Sum of electronic and thermal Energies -902.239721 Eh
Sum of electronic and thermal Enthalpies -902.238776 Eh
Sum of electronic and thermal Free Energies -902.310842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6021 -2.4545 -0.2681 6.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4916 -136.0162 -119.7643 0.4574 -0.0107 -1.0080

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