GENERAL INFO

Title: 000295089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.686064340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 -3.9659 1.6172 4.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5526 -109.4672 -114.8901 3.7955 -3.5497 0.7353

JOB |

Energies

Energy Value Units
SCF Done: -753.686049280 Eh
Zero-point correction 0.374913 Eh
Thermal correction to Energy 0.395541 Eh
Thermal correction to Enthalpy 0.396485 Eh
Thermal correction to Gibbs Free Energy 0.322493 Eh
Sum of electronic and zero-point Energies -753.311136 Eh
Sum of electronic and thermal Energies -753.290508 Eh
Sum of electronic and thermal Enthalpies -753.289564 Eh
Sum of electronic and thermal Free Energies -753.363557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1550 4.2802 0.1709 4.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5579 -110.8862 -113.4259 -6.0376 1.7358 1.8940

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