GENERAL INFO

Title: 000147971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1091.98509465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3692 -0.8683 -3.5754 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0797 -150.0845 -137.3387 3.9177 -5.1522 -6.2428

JOB |

Energies

Energy Value Units
SCF Done: -1091.98523555 Eh
Zero-point correction 0.385618 Eh
Thermal correction to Energy 0.406849 Eh
Thermal correction to Enthalpy 0.407793 Eh
Thermal correction to Gibbs Free Energy 0.337399 Eh
Sum of electronic and zero-point Energies -1091.599617 Eh
Sum of electronic and thermal Energies -1091.578386 Eh
Sum of electronic and thermal Enthalpies -1091.577442 Eh
Sum of electronic and thermal Free Energies -1091.647836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5175 -0.4671 3.5897 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9002 -149.9165 -137.8015 -3.9270 -5.7053 6.4923

Report data Creative Commons License
This HTML file Creative Commons License