GENERAL INFO

Title: 000201606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -956.853237093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4909 -1.5334 1.1632 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9062 -126.5422 -126.0236 -19.3958 11.9442 -1.1969

JOB |

Energies

Energy Value Units
SCF Done: -956.853131131 Eh
Zero-point correction 0.353874 Eh
Thermal correction to Energy 0.375192 Eh
Thermal correction to Enthalpy 0.376136 Eh
Thermal correction to Gibbs Free Energy 0.301459 Eh
Sum of electronic and zero-point Energies -956.499257 Eh
Sum of electronic and thermal Energies -956.477939 Eh
Sum of electronic and thermal Enthalpies -956.476995 Eh
Sum of electronic and thermal Free Energies -956.551672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5034 1.9079 -0.0113 3.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9988 -124.7763 -127.1867 -23.0824 1.3367 -2.1230

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