GENERAL INFO

Title: 000289618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.389287527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2924 -4.1382 1.0117 7.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1018 -109.6737 -121.3491 -3.1214 -10.6019 5.2862

JOB |

Energies

Energy Value Units
SCF Done: -915.389196466 Eh
Zero-point correction 0.292174 Eh
Thermal correction to Energy 0.314534 Eh
Thermal correction to Enthalpy 0.315478 Eh
Thermal correction to Gibbs Free Energy 0.235536 Eh
Sum of electronic and zero-point Energies -915.097023 Eh
Sum of electronic and thermal Energies -915.074662 Eh
Sum of electronic and thermal Enthalpies -915.073718 Eh
Sum of electronic and thermal Free Energies -915.153660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4861 5.2038 0.7534 7.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1008 -112.4295 -120.7920 1.9067 10.0407 -8.3445

Report data Creative Commons License
This HTML file Creative Commons License