GENERAL INFO

Title: 000259134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.451170067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8390 3.0442 0.3164 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8466 -122.5508 -114.6566 9.9575 -5.1758 4.2944

JOB |

Energies

Energy Value Units
SCF Done: -989.451166378 Eh
Zero-point correction 0.282458 Eh
Thermal correction to Energy 0.301722 Eh
Thermal correction to Enthalpy 0.302667 Eh
Thermal correction to Gibbs Free Energy 0.231504 Eh
Sum of electronic and zero-point Energies -989.168709 Eh
Sum of electronic and thermal Energies -989.149444 Eh
Sum of electronic and thermal Enthalpies -989.148500 Eh
Sum of electronic and thermal Free Energies -989.219662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6764 3.0968 -0.5908 3.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7829 -121.6098 -114.6515 -10.7603 -2.9439 -5.0068

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