GENERAL INFO

Title: 000215717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O4
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: -1303.10492743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9972 -1.4073 -1.5631 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4392 -190.1456 -165.1984 -11.1924 -21.2861 -10.2530

JOB |

Energies

Energy Value Units
SCF Done: -1303.10501163 Eh
Zero-point correction 0.490141 Eh
Thermal correction to Energy 0.519057 Eh
Thermal correction to Enthalpy 0.520001 Eh
Thermal correction to Gibbs Free Energy 0.426065 Eh
Sum of electronic and zero-point Energies -1302.614870 Eh
Sum of electronic and thermal Energies -1302.585955 Eh
Sum of electronic and thermal Enthalpies -1302.585011 Eh
Sum of electronic and thermal Free Energies -1302.678947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0712 -0.8680 -1.8347 2.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4430 -183.6547 -170.7784 -13.3848 -23.8092 -7.9078

Report data Creative Commons License
This HTML file Creative Commons License