GENERAL INFO

Title: 000056903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1050.35735822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8534 -2.6757 -0.4139 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1028 -119.1428 -136.6195 -8.5331 -4.0951 -0.2671

JOB |

Energies

Energy Value Units
SCF Done: -1050.35739502 Eh
Zero-point correction 0.309336 Eh
Thermal correction to Energy 0.330669 Eh
Thermal correction to Enthalpy 0.331614 Eh
Thermal correction to Gibbs Free Energy 0.256693 Eh
Sum of electronic and zero-point Energies -1050.048059 Eh
Sum of electronic and thermal Energies -1050.026726 Eh
Sum of electronic and thermal Enthalpies -1050.025781 Eh
Sum of electronic and thermal Free Energies -1050.100702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0286 2.4620 -0.4884 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7980 -118.1952 -136.5888 -5.3678 4.2712 -0.6030

Report data Creative Commons License
This HTML file Creative Commons License