GENERAL INFO

Title: 000160175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -952.464799393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1299 -0.1418 1.4074 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9656 -112.2324 -115.5063 17.4406 -9.7551 3.8335

JOB |

Energies

Energy Value Units
SCF Done: -952.464894667 Eh
Zero-point correction 0.294131 Eh
Thermal correction to Energy 0.314833 Eh
Thermal correction to Enthalpy 0.315777 Eh
Thermal correction to Gibbs Free Energy 0.241805 Eh
Sum of electronic and zero-point Energies -952.170764 Eh
Sum of electronic and thermal Energies -952.150062 Eh
Sum of electronic and thermal Enthalpies -952.149118 Eh
Sum of electronic and thermal Free Energies -952.223090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2491 0.1179 -1.3056 1.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7991 -109.6569 -113.4845 -16.1169 7.5366 1.9672

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