GENERAL INFO

Title: 000207337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.728054936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1508 1.1747 0.8351 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5156 -114.5294 -120.0082 -4.1078 -3.1771 -5.7884

JOB |

Energies

Energy Value Units
SCF Done: -828.727998105 Eh
Zero-point correction 0.378561 Eh
Thermal correction to Energy 0.399481 Eh
Thermal correction to Enthalpy 0.400425 Eh
Thermal correction to Gibbs Free Energy 0.325624 Eh
Sum of electronic and zero-point Energies -828.349437 Eh
Sum of electronic and thermal Energies -828.328517 Eh
Sum of electronic and thermal Enthalpies -828.327573 Eh
Sum of electronic and thermal Free Energies -828.402374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2822 1.1230 0.7061 1.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2935 -114.7638 -120.4359 -2.8684 -0.9281 -6.3214

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