GENERAL INFO

Title: 000283397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.571977337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 -0.1962 0.0557 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2151 -118.2152 -108.4726 1.3449 -3.8154 -2.0789

JOB |

Energies

Energy Value Units
SCF Done: -827.572050549 Eh
Zero-point correction 0.360389 Eh
Thermal correction to Energy 0.377580 Eh
Thermal correction to Enthalpy 0.378524 Eh
Thermal correction to Gibbs Free Energy 0.313916 Eh
Sum of electronic and zero-point Energies -827.211661 Eh
Sum of electronic and thermal Energies -827.194471 Eh
Sum of electronic and thermal Enthalpies -827.193526 Eh
Sum of electronic and thermal Free Energies -827.258134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 -0.1624 -0.1173 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6365 -113.0985 -113.7805 3.2177 -2.0551 -5.1771

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