GENERAL INFO

Title: 000299962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO4
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: -1055.15420946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 0.1465 2.6925 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8472 -131.3772 -138.5242 7.1257 -1.9876 -7.6661

JOB |

Energies

Energy Value Units
SCF Done: -1055.15416970 Eh
Zero-point correction 0.402277 Eh
Thermal correction to Energy 0.425329 Eh
Thermal correction to Enthalpy 0.426274 Eh
Thermal correction to Gibbs Free Energy 0.347599 Eh
Sum of electronic and zero-point Energies -1054.751893 Eh
Sum of electronic and thermal Energies -1054.728840 Eh
Sum of electronic and thermal Enthalpies -1054.727896 Eh
Sum of electronic and thermal Free Energies -1054.806570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0446 0.5730 2.6393 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4163 -133.3486 -136.9387 7.8444 -2.0390 -8.7202

Report data Creative Commons License
This HTML file Creative Commons License