GENERAL INFO

Title: 000293669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO
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: -757.226504339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2179 1.3881 -1.0713 2.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5713 -110.4334 -113.1314 0.9868 -0.3027 1.6940

JOB |

Energies

Energy Value Units
SCF Done: -757.226422187 Eh
Zero-point correction 0.442348 Eh
Thermal correction to Energy 0.463329 Eh
Thermal correction to Enthalpy 0.464274 Eh
Thermal correction to Gibbs Free Energy 0.393704 Eh
Sum of electronic and zero-point Energies -756.784074 Eh
Sum of electronic and thermal Energies -756.763093 Eh
Sum of electronic and thermal Enthalpies -756.762149 Eh
Sum of electronic and thermal Free Energies -756.832719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 -0.2111 -0.9866 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8343 -112.2380 -113.0223 -2.8628 1.2809 -1.2128

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