GENERAL INFO

Title: 000029966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -999.467254914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 1.4661 -1.6507 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1281 -129.5731 -142.9495 -1.7607 4.4655 1.1348

JOB |

Energies

Energy Value Units
SCF Done: -999.467171864 Eh
Zero-point correction 0.439066 Eh
Thermal correction to Energy 0.461768 Eh
Thermal correction to Enthalpy 0.462713 Eh
Thermal correction to Gibbs Free Energy 0.386194 Eh
Sum of electronic and zero-point Energies -999.028106 Eh
Sum of electronic and thermal Energies -999.005403 Eh
Sum of electronic and thermal Enthalpies -999.004459 Eh
Sum of electronic and thermal Free Energies -999.080978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5829 -0.9378 -1.8398 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2527 -128.4710 -143.5620 -2.5889 -3.8257 0.8328

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