GENERAL INFO

Title: 000148326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1283.51539239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9802 1.6208 1.9919 2.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9999 -163.5313 -165.8831 2.7678 4.2168 3.5618

JOB |

Energies

Energy Value Units
SCF Done: -1283.51533946 Eh
Zero-point correction 0.435519 Eh
Thermal correction to Energy 0.461795 Eh
Thermal correction to Enthalpy 0.462739 Eh
Thermal correction to Gibbs Free Energy 0.370955 Eh
Sum of electronic and zero-point Energies -1283.079820 Eh
Sum of electronic and thermal Energies -1283.053544 Eh
Sum of electronic and thermal Enthalpies -1283.052600 Eh
Sum of electronic and thermal Free Energies -1283.144384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 1.6225 1.9192 2.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4236 -163.2976 -165.6252 3.0989 4.1817 3.7306

Report data Creative Commons License
This HTML file Creative Commons License