GENERAL INFO

Title: 000161199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.556166822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7094 -1.1532 -1.8396 3.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2350 -115.8844 -122.5680 -2.4127 9.1974 -2.4674

JOB |

Energies

Energy Value Units
SCF Done: -901.556043828 Eh
Zero-point correction 0.343957 Eh
Thermal correction to Energy 0.362312 Eh
Thermal correction to Enthalpy 0.363256 Eh
Thermal correction to Gibbs Free Energy 0.295609 Eh
Sum of electronic and zero-point Energies -901.212087 Eh
Sum of electronic and thermal Energies -901.193732 Eh
Sum of electronic and thermal Enthalpies -901.192788 Eh
Sum of electronic and thermal Free Energies -901.260435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7592 0.8927 -1.9093 3.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8438 -115.1637 -122.3455 -3.8596 -8.9102 1.3536

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