GENERAL INFO

Title: 000046336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 6
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: -1311.25177580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.3546 0.9123 0.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7791 -163.1103 -158.9728 0.0065 0.0210 -4.4642

JOB |

Energies

Energy Value Units
SCF Done: -1311.25182411 Eh
Zero-point correction 0.352343 Eh
Thermal correction to Energy 0.377686 Eh
Thermal correction to Enthalpy 0.378630 Eh
Thermal correction to Gibbs Free Energy 0.291552 Eh
Sum of electronic and zero-point Energies -1310.899481 Eh
Sum of electronic and thermal Energies -1310.874138 Eh
Sum of electronic and thermal Enthalpies -1310.873194 Eh
Sum of electronic and thermal Free Energies -1310.960272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.7020 0.6817 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7788 -162.6394 -159.3102 0.0041 -0.0006 -4.6586

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