GENERAL INFO

Title: 000054045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 2 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.76904819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.9136 2.7233 2.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9744 -92.7330 -128.4993 0.0032 -0.0074 1.1607

JOB |

Energies

Energy Value Units
SCF Done: -1147.76908796 Eh
Zero-point correction 0.411376 Eh
Thermal correction to Energy 0.437764 Eh
Thermal correction to Enthalpy 0.438709 Eh
Thermal correction to Gibbs Free Energy 0.353287 Eh
Sum of electronic and zero-point Energies -1147.357712 Eh
Sum of electronic and thermal Energies -1147.331324 Eh
Sum of electronic and thermal Enthalpies -1147.330379 Eh
Sum of electronic and thermal Free Energies -1147.415801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.1496 4.0256 4.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9745 -92.6304 -126.6702 0.0012 0.0020 0.3469

Report data Creative Commons License
This HTML file Creative Commons License