GENERAL INFO

Title: 000042021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -937.423026817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2057 1.6013 0.1268 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7115 -106.3036 -120.4842 13.5491 0.9077 1.2707

JOB |

Energies

Energy Value Units
SCF Done: -937.423007869 Eh
Zero-point correction 0.313707 Eh
Thermal correction to Energy 0.334523 Eh
Thermal correction to Enthalpy 0.335467 Eh
Thermal correction to Gibbs Free Energy 0.262046 Eh
Sum of electronic and zero-point Energies -937.109301 Eh
Sum of electronic and thermal Energies -937.088485 Eh
Sum of electronic and thermal Enthalpies -937.087541 Eh
Sum of electronic and thermal Free Energies -937.160962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3148 1.5090 0.1626 2.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7470 -108.4876 -120.4296 13.3579 1.2851 1.4445

Report data Creative Commons License
This HTML file Creative Commons License