GENERAL INFO

Title: 000097636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -989.434259292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6835 0.6490 -4.4891 5.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7511 -113.6292 -123.0483 13.4460 -1.6291 5.4244

JOB |

Energies

Energy Value Units
SCF Done: -989.434246644 Eh
Zero-point correction 0.279720 Eh
Thermal correction to Energy 0.300349 Eh
Thermal correction to Enthalpy 0.301293 Eh
Thermal correction to Gibbs Free Energy 0.225857 Eh
Sum of electronic and zero-point Energies -989.154527 Eh
Sum of electronic and thermal Energies -989.133898 Eh
Sum of electronic and thermal Enthalpies -989.132954 Eh
Sum of electronic and thermal Free Energies -989.208389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 -0.5416 -4.5160 5.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2248 -113.8763 -123.9050 11.6986 1.8782 -4.6747

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