GENERAL INFO

Title: 000072804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45699
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: -1010.90038433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8444 0.2288 -1.8835 3.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1516 -153.5036 -121.3713 -6.5485 6.9601 -7.4978

JOB |

Energies

Energy Value Units
SCF Done: -1010.90038567 Eh
Zero-point correction 0.352881 Eh
Thermal correction to Energy 0.373330 Eh
Thermal correction to Enthalpy 0.374274 Eh
Thermal correction to Gibbs Free Energy 0.302524 Eh
Sum of electronic and zero-point Energies -1010.547505 Eh
Sum of electronic and thermal Energies -1010.527056 Eh
Sum of electronic and thermal Enthalpies -1010.526112 Eh
Sum of electronic and thermal Free Energies -1010.597861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8385 0.1815 -1.8973 3.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2175 -153.8849 -120.8890 -6.6935 6.9391 -6.5036

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