GENERAL INFO

Title: 000014893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.486320009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4952 2.9058 3.4375 5.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0312 -119.1231 -116.6073 -19.9047 -11.0074 -4.5805

JOB |

Energies

Energy Value Units
SCF Done: -901.486374875 Eh
Zero-point correction 0.341619 Eh
Thermal correction to Energy 0.359870 Eh
Thermal correction to Enthalpy 0.360814 Eh
Thermal correction to Gibbs Free Energy 0.294271 Eh
Sum of electronic and zero-point Energies -901.144756 Eh
Sum of electronic and thermal Energies -901.126505 Eh
Sum of electronic and thermal Enthalpies -901.125560 Eh
Sum of electronic and thermal Free Energies -901.192104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5007 4.0016 2.0514 5.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3028 -122.2639 -113.4470 -22.9449 -2.4985 -1.8234

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