GENERAL INFO

Title: 000184282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -939.627459402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3968 -1.7141 2.0601 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6735 -108.4257 -120.0004 -2.1042 -7.3278 -2.5680

JOB |

Energies

Energy Value Units
SCF Done: -939.627375103 Eh
Zero-point correction 0.346937 Eh
Thermal correction to Energy 0.366447 Eh
Thermal correction to Enthalpy 0.367391 Eh
Thermal correction to Gibbs Free Energy 0.298116 Eh
Sum of electronic and zero-point Energies -939.280438 Eh
Sum of electronic and thermal Energies -939.260928 Eh
Sum of electronic and thermal Enthalpies -939.259984 Eh
Sum of electronic and thermal Free Energies -939.329259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 1.9528 2.0503 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2089 -108.9089 -120.2910 2.6214 7.7570 0.8620

Report data Creative Commons License
This HTML file Creative Commons License