GENERAL INFO

Title: 000141828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.826936061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4208 2.2222 0.0030 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7425 -114.8077 -118.9784 7.8321 0.0481 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -828.826935810 Eh
Zero-point correction 0.380254 Eh
Thermal correction to Energy 0.401585 Eh
Thermal correction to Enthalpy 0.402529 Eh
Thermal correction to Gibbs Free Energy 0.325947 Eh
Sum of electronic and zero-point Energies -828.446682 Eh
Sum of electronic and thermal Energies -828.425351 Eh
Sum of electronic and thermal Enthalpies -828.424406 Eh
Sum of electronic and thermal Free Energies -828.500989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 2.2190 -0.0001 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8509 -114.7031 -118.9786 -8.6587 0.0127 -0.0021

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