GENERAL INFO

Title: 000210167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122516
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: -902.710233550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 -1.2862 -3.2824 3.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6834 -120.0700 -126.8844 -15.0294 -16.0512 -5.0586

JOB |

Energies

Energy Value Units
SCF Done: -902.710220611 Eh
Zero-point correction 0.361427 Eh
Thermal correction to Energy 0.381512 Eh
Thermal correction to Enthalpy 0.382456 Eh
Thermal correction to Gibbs Free Energy 0.309607 Eh
Sum of electronic and zero-point Energies -902.348793 Eh
Sum of electronic and thermal Energies -902.328708 Eh
Sum of electronic and thermal Enthalpies -902.327764 Eh
Sum of electronic and thermal Free Energies -902.400613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4136 -2.8373 -0.6052 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3439 -116.8936 -117.8279 -16.1638 3.9002 -2.3404

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