GENERAL INFO

Title: 000029643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.037966308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5875 -3.8320 1.4902 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8998 -126.2252 -141.3925 -3.8163 -0.2417 -3.9147

JOB |

Energies

Energy Value Units
SCF Done: -997.037917374 Eh
Zero-point correction 0.390327 Eh
Thermal correction to Energy 0.413668 Eh
Thermal correction to Enthalpy 0.414612 Eh
Thermal correction to Gibbs Free Energy 0.331984 Eh
Sum of electronic and zero-point Energies -996.647590 Eh
Sum of electronic and thermal Energies -996.624250 Eh
Sum of electronic and thermal Enthalpies -996.623306 Eh
Sum of electronic and thermal Free Energies -996.705933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4901 4.0932 0.6729 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7725 -124.9524 -142.4216 -3.2476 0.9884 0.2714

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