GENERAL INFO

Title: 000170379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1184.22729141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9692 4.2459 0.7387 6.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4765 -142.2218 -150.5733 2.9392 22.4438 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -1184.22728645 Eh
Zero-point correction 0.381521 Eh
Thermal correction to Energy 0.406308 Eh
Thermal correction to Enthalpy 0.407252 Eh
Thermal correction to Gibbs Free Energy 0.323668 Eh
Sum of electronic and zero-point Energies -1183.845765 Eh
Sum of electronic and thermal Energies -1183.820978 Eh
Sum of electronic and thermal Enthalpies -1183.820034 Eh
Sum of electronic and thermal Free Energies -1183.903619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9659 -4.1003 -1.3401 6.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1173 -142.6425 -151.1379 1.6251 -22.0421 -0.0399

Report data Creative Commons License
This HTML file Creative Commons License