GENERAL INFO

Title: 000058604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -839.094987019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5397 -5.8371 -0.9325 7.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1604 -98.9672 -107.4292 -21.2809 -2.0901 2.4952

JOB |

Energies

Energy Value Units
SCF Done: -839.094970927 Eh
Zero-point correction 0.269597 Eh
Thermal correction to Energy 0.288773 Eh
Thermal correction to Enthalpy 0.289718 Eh
Thermal correction to Gibbs Free Energy 0.219069 Eh
Sum of electronic and zero-point Energies -838.825374 Eh
Sum of electronic and thermal Energies -838.806198 Eh
Sum of electronic and thermal Enthalpies -838.805253 Eh
Sum of electronic and thermal Free Energies -838.875902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5365 -5.9105 -0.1799 7.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8542 -97.4010 -108.0296 20.7413 -0.0263 -1.4769

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