GENERAL INFO

Title: 000278462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO
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: -869.019500805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9759 4.0968 -1.1953 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7426 -132.0278 -127.8737 13.3717 -4.3939 1.2332

JOB |

Energies

Energy Value Units
SCF Done: -869.019549283 Eh
Zero-point correction 0.416367 Eh
Thermal correction to Energy 0.438263 Eh
Thermal correction to Enthalpy 0.439207 Eh
Thermal correction to Gibbs Free Energy 0.364252 Eh
Sum of electronic and zero-point Energies -868.603182 Eh
Sum of electronic and thermal Energies -868.581286 Eh
Sum of electronic and thermal Enthalpies -868.580342 Eh
Sum of electronic and thermal Free Energies -868.655298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 4.0998 1.1850 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5660 -132.5381 -127.5757 -12.8253 -4.5185 -0.9011

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