GENERAL INFO

Title: 000173807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.728778416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 1.2870 0.1476 1.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3784 -111.4922 -123.9547 7.3587 -4.5865 9.9002

JOB |

Energies

Energy Value Units
SCF Done: -902.728802124 Eh
Zero-point correction 0.358991 Eh
Thermal correction to Energy 0.380851 Eh
Thermal correction to Enthalpy 0.381795 Eh
Thermal correction to Gibbs Free Energy 0.306785 Eh
Sum of electronic and zero-point Energies -902.369811 Eh
Sum of electronic and thermal Energies -902.347952 Eh
Sum of electronic and thermal Enthalpies -902.347007 Eh
Sum of electronic and thermal Free Energies -902.422017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -1.2507 0.1684 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9765 -113.0316 -122.2023 8.1108 4.0145 -10.3422

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