GENERAL INFO

Title: 000173759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 3
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: -1072.23522031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0692 -6.8991 -2.0382 7.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2604 -162.2493 -144.8383 1.1560 7.7343 1.8601

JOB |

Energies

Energy Value Units
SCF Done: -1072.23522700 Eh
Zero-point correction 0.401463 Eh
Thermal correction to Energy 0.422656 Eh
Thermal correction to Enthalpy 0.423600 Eh
Thermal correction to Gibbs Free Energy 0.350495 Eh
Sum of electronic and zero-point Energies -1071.833764 Eh
Sum of electronic and thermal Energies -1071.812571 Eh
Sum of electronic and thermal Enthalpies -1071.811627 Eh
Sum of electronic and thermal Free Energies -1071.884732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6708 6.8657 -2.3025 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4136 -162.2117 -144.6121 -2.4134 -7.9026 -0.3862

Report data Creative Commons License
This HTML file Creative Commons License