GENERAL INFO

Title: 000199104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1015.71673156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8798 0.7386 -1.7708 4.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4256 -136.3849 -142.4394 -5.2806 -35.0572 -1.9424

JOB |

Energies

Energy Value Units
SCF Done: -1015.71670727 Eh
Zero-point correction 0.356322 Eh
Thermal correction to Energy 0.378734 Eh
Thermal correction to Enthalpy 0.379678 Eh
Thermal correction to Gibbs Free Energy 0.301371 Eh
Sum of electronic and zero-point Energies -1015.360385 Eh
Sum of electronic and thermal Energies -1015.337973 Eh
Sum of electronic and thermal Enthalpies -1015.337029 Eh
Sum of electronic and thermal Free Energies -1015.415337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9243 1.1405 1.4277 4.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3857 -142.5473 -137.8238 32.7378 10.6229 -2.9003

Report data Creative Commons License
This HTML file Creative Commons License