GENERAL INFO

Title: 000003784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 5
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: -1275.32561470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 3.4548 -0.9826 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3010 -150.7680 -162.7199 -2.2703 -0.0020 -19.2821

JOB |

Energies

Energy Value Units
SCF Done: -1275.32564132 Eh
Zero-point correction 0.370964 Eh
Thermal correction to Energy 0.396655 Eh
Thermal correction to Enthalpy 0.397599 Eh
Thermal correction to Gibbs Free Energy 0.312971 Eh
Sum of electronic and zero-point Energies -1274.954677 Eh
Sum of electronic and thermal Energies -1274.928987 Eh
Sum of electronic and thermal Enthalpies -1274.928043 Eh
Sum of electronic and thermal Free Energies -1275.012671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -3.3367 1.1528 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8245 -149.9246 -160.6627 5.3679 3.3327 -19.9542

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