GENERAL INFO

Title: 000056245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36621
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: -916.376915711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8035 0.7055 -0.3634 3.8854

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3684 -111.8443 -108.2221 6.7802 -9.2637 -4.9935

JOB |

Energies

Energy Value Units
SCF Done: -916.376930391 Eh
Zero-point correction 0.303263 Eh
Thermal correction to Energy 0.324308 Eh
Thermal correction to Enthalpy 0.325253 Eh
Thermal correction to Gibbs Free Energy 0.253620 Eh
Sum of electronic and zero-point Energies -916.073668 Eh
Sum of electronic and thermal Energies -916.052622 Eh
Sum of electronic and thermal Enthalpies -916.051678 Eh
Sum of electronic and thermal Free Energies -916.123310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7906 -0.7158 0.4674 3.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8611 -106.0061 -114.7687 11.9877 -2.9221 -2.3953

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