GENERAL INFO

Title: 000146756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3
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: -916.283228924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5386 -2.8115 -0.1351 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5391 -139.6685 -119.7221 -0.6058 -3.5562 4.7568

JOB |

Energies

Energy Value Units
SCF Done: -916.283214586 Eh
Zero-point correction 0.304889 Eh
Thermal correction to Energy 0.323202 Eh
Thermal correction to Enthalpy 0.324147 Eh
Thermal correction to Gibbs Free Energy 0.256311 Eh
Sum of electronic and zero-point Energies -915.978325 Eh
Sum of electronic and thermal Energies -915.960012 Eh
Sum of electronic and thermal Enthalpies -915.959068 Eh
Sum of electronic and thermal Free Energies -916.026904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 -2.7301 0.3708 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5760 -140.0147 -119.0464 -0.8055 -3.6939 -3.1295

Report data Creative Commons License
This HTML file Creative Commons License