GENERAL INFO

Title: 000002569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1121.84851204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 1.3364 2.3682 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7575 -114.8684 -126.7833 -12.9531 6.7454 11.1427

JOB |

Energies

Energy Value Units
SCF Done: -1121.84852358 Eh
Zero-point correction 0.326945 Eh
Thermal correction to Energy 0.351073 Eh
Thermal correction to Enthalpy 0.352017 Eh
Thermal correction to Gibbs Free Energy 0.271217 Eh
Sum of electronic and zero-point Energies -1121.521579 Eh
Sum of electronic and thermal Energies -1121.497450 Eh
Sum of electronic and thermal Enthalpies -1121.496506 Eh
Sum of electronic and thermal Free Energies -1121.577307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6989 -0.9881 -2.4497 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5380 -128.4051 -125.3322 15.6135 -0.6843 13.2357

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