GENERAL INFO

Title: 000177583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.165117506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 3.0923 -2.4609 4.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4194 -114.9542 -121.0430 1.3518 -2.8416 -3.9853

JOB |

Energies

Energy Value Units
SCF Done: -899.165079917 Eh
Zero-point correction 0.295637 Eh
Thermal correction to Energy 0.314504 Eh
Thermal correction to Enthalpy 0.315448 Eh
Thermal correction to Gibbs Free Energy 0.245392 Eh
Sum of electronic and zero-point Energies -898.869443 Eh
Sum of electronic and thermal Energies -898.850576 Eh
Sum of electronic and thermal Enthalpies -898.849632 Eh
Sum of electronic and thermal Free Energies -898.919687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0767 3.3819 2.1193 4.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8928 -114.4043 -122.1806 -1.5196 -1.2887 2.8461

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