GENERAL INFO

Title: 000048585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -991.581991900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1584 1.1562 1.1185 1.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2191 -124.6391 -130.4352 5.7391 3.7821 -0.5136

JOB |

Energies

Energy Value Units
SCF Done: -991.581998301 Eh
Zero-point correction 0.311005 Eh
Thermal correction to Energy 0.330476 Eh
Thermal correction to Enthalpy 0.331420 Eh
Thermal correction to Gibbs Free Energy 0.260791 Eh
Sum of electronic and zero-point Energies -991.270993 Eh
Sum of electronic and thermal Energies -991.251522 Eh
Sum of electronic and thermal Enthalpies -991.250578 Eh
Sum of electronic and thermal Free Energies -991.321208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1467 -1.2542 -1.0202 1.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9160 -124.9341 -130.3099 -5.9205 -3.1758 -1.0455

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