GENERAL INFO

Title: 000113740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1303.11826002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1612 -0.7894 2.2188 3.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9821 -161.0696 -157.8624 0.7077 -7.9160 15.4258

JOB |

Energies

Energy Value Units
SCF Done: -1303.11815745 Eh
Zero-point correction 0.488409 Eh
Thermal correction to Energy 0.518086 Eh
Thermal correction to Enthalpy 0.519030 Eh
Thermal correction to Gibbs Free Energy 0.423700 Eh
Sum of electronic and zero-point Energies -1302.629748 Eh
Sum of electronic and thermal Energies -1302.600071 Eh
Sum of electronic and thermal Enthalpies -1302.599127 Eh
Sum of electronic and thermal Free Energies -1302.694458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 -0.1269 2.6182 3.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4289 -154.7898 -161.9808 2.7924 -5.6443 15.1528

Report data Creative Commons License
This HTML file Creative Commons License