GENERAL INFO

Title: 000058099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.341207543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6115 3.9880 0.0658 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3713 -120.8564 -116.8135 7.1251 -10.4819 -1.0237

JOB |

Energies

Energy Value Units
SCF Done: -900.341170072 Eh
Zero-point correction 0.318500 Eh
Thermal correction to Energy 0.337110 Eh
Thermal correction to Enthalpy 0.338054 Eh
Thermal correction to Gibbs Free Energy 0.270357 Eh
Sum of electronic and zero-point Energies -900.022670 Eh
Sum of electronic and thermal Energies -900.004060 Eh
Sum of electronic and thermal Enthalpies -900.003116 Eh
Sum of electronic and thermal Free Energies -900.070813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6589 3.9531 0.1774 4.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0780 -120.2376 -116.9398 7.1645 -10.1517 -1.3675

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