GENERAL INFO

Title: 000118065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 1
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: -921.894728503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9096 -1.5473 -3.0702 4.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4895 -127.3439 -126.3864 1.9206 -9.3121 1.5369

JOB |

Energies

Energy Value Units
SCF Done: -921.894915117 Eh
Zero-point correction 0.387331 Eh
Thermal correction to Energy 0.408735 Eh
Thermal correction to Enthalpy 0.409679 Eh
Thermal correction to Gibbs Free Energy 0.336215 Eh
Sum of electronic and zero-point Energies -921.507585 Eh
Sum of electronic and thermal Energies -921.486180 Eh
Sum of electronic and thermal Enthalpies -921.485236 Eh
Sum of electronic and thermal Free Energies -921.558700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2626 -1.2335 -2.8498 4.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7360 -126.8877 -127.6042 3.0181 -8.1812 0.9815

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