GENERAL INFO

Title: 000162833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101181
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: -956.828094674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 0.1451 0.6490 2.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6151 -131.2696 -128.4040 23.0546 -0.6152 2.4917

JOB |

Energies

Energy Value Units
SCF Done: -956.828102444 Eh
Zero-point correction 0.354089 Eh
Thermal correction to Energy 0.376669 Eh
Thermal correction to Enthalpy 0.377614 Eh
Thermal correction to Gibbs Free Energy 0.298487 Eh
Sum of electronic and zero-point Energies -956.474013 Eh
Sum of electronic and thermal Energies -956.451433 Eh
Sum of electronic and thermal Enthalpies -956.450489 Eh
Sum of electronic and thermal Free Energies -956.529616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2851 -0.1091 0.6555 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8617 -132.0177 -128.4594 22.3522 0.4664 -2.6566

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