GENERAL INFO

Title: 000045247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28345
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: -902.747116456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3900 -2.5490 -3.2411 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0548 -116.9728 -122.6380 -15.5467 -6.6603 -2.3126

JOB |

Energies

Energy Value Units
SCF Done: -902.747001202 Eh
Zero-point correction 0.363257 Eh
Thermal correction to Energy 0.383216 Eh
Thermal correction to Enthalpy 0.384161 Eh
Thermal correction to Gibbs Free Energy 0.311506 Eh
Sum of electronic and zero-point Energies -902.383745 Eh
Sum of electronic and thermal Energies -902.363785 Eh
Sum of electronic and thermal Enthalpies -902.362841 Eh
Sum of electronic and thermal Free Energies -902.435496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 1.1078 3.9863 4.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3140 -117.1353 -124.7647 11.0952 11.5253 -0.7343

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