GENERAL INFO

Title: 000049292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 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: -955.703733908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 1.3498 -0.0102 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8983 -127.6201 -137.1520 3.4229 0.0653 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -955.703725104 Eh
Zero-point correction 0.335023 Eh
Thermal correction to Energy 0.355706 Eh
Thermal correction to Enthalpy 0.356651 Eh
Thermal correction to Gibbs Free Energy 0.282869 Eh
Sum of electronic and zero-point Energies -955.368702 Eh
Sum of electronic and thermal Energies -955.348019 Eh
Sum of electronic and thermal Enthalpies -955.347074 Eh
Sum of electronic and thermal Free Energies -955.420857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 -1.3652 0.0015 1.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0689 -127.3177 -137.1530 -4.2401 -0.0396 -0.0447

Report data Creative Commons License
This HTML file Creative Commons License