GENERAL INFO

Title: 000030062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 2
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: -826.380780926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0026 -2.4243 0.3908 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1288 -109.4134 -116.7302 -1.8666 2.3954 0.5965

JOB |

Energies

Energy Value Units
SCF Done: -826.380793023 Eh
Zero-point correction 0.334143 Eh
Thermal correction to Energy 0.353988 Eh
Thermal correction to Enthalpy 0.354932 Eh
Thermal correction to Gibbs Free Energy 0.284477 Eh
Sum of electronic and zero-point Energies -826.046650 Eh
Sum of electronic and thermal Energies -826.026805 Eh
Sum of electronic and thermal Enthalpies -826.025861 Eh
Sum of electronic and thermal Free Energies -826.096316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0344 -2.4017 -0.3649 3.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7729 -109.8223 -116.6730 1.8407 2.5223 -0.5989

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