GENERAL INFO

Title: 000048421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.320223847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1984 -0.0758 -0.5523 2.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6224 -113.6667 -114.5990 5.3537 -0.1238 1.5066

JOB |

Energies

Energy Value Units
SCF Done: -840.320199676 Eh
Zero-point correction 0.295839 Eh
Thermal correction to Energy 0.312516 Eh
Thermal correction to Enthalpy 0.313460 Eh
Thermal correction to Gibbs Free Energy 0.251621 Eh
Sum of electronic and zero-point Energies -840.024361 Eh
Sum of electronic and thermal Energies -840.007684 Eh
Sum of electronic and thermal Enthalpies -840.006740 Eh
Sum of electronic and thermal Free Energies -840.068579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2240 0.1578 -0.4151 2.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8954 -112.6990 -115.3621 5.2794 1.2003 -1.2819

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