GENERAL INFO

Title: 000059781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37529
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: -901.495196085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9907 3.3173 -0.1134 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1128 -121.4048 -115.9468 -10.8323 -0.2211 5.3830

JOB |

Energies

Energy Value Units
SCF Done: -901.495125637 Eh
Zero-point correction 0.341337 Eh
Thermal correction to Energy 0.360545 Eh
Thermal correction to Enthalpy 0.361489 Eh
Thermal correction to Gibbs Free Energy 0.291391 Eh
Sum of electronic and zero-point Energies -901.153789 Eh
Sum of electronic and thermal Energies -901.134581 Eh
Sum of electronic and thermal Enthalpies -901.133636 Eh
Sum of electronic and thermal Free Energies -901.203734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0615 -3.2617 0.4829 3.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6353 -120.7079 -117.3184 10.4448 -0.7743 6.0804

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