GENERAL INFO

Title: 000161240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -1010.97497618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0003 -0.9991 -3.2332 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2089 -124.1270 -129.9393 1.1921 2.0945 -12.4001

JOB |

Energies

Energy Value Units
SCF Done: -1010.97496724 Eh
Zero-point correction 0.352675 Eh
Thermal correction to Energy 0.374171 Eh
Thermal correction to Enthalpy 0.375115 Eh
Thermal correction to Gibbs Free Energy 0.300387 Eh
Sum of electronic and zero-point Energies -1010.622293 Eh
Sum of electronic and thermal Energies -1010.600797 Eh
Sum of electronic and thermal Enthalpies -1010.599853 Eh
Sum of electronic and thermal Free Energies -1010.674580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0920 -1.3214 3.0836 3.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9314 -127.8841 -126.7135 0.2372 3.8749 12.4624

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