GENERAL INFO

Title: 000268667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.689439847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8010 -0.6719 0.3935 2.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5263 -96.8862 -84.1343 1.8861 -1.9006 -8.4088

JOB |

Energies

Energy Value Units
SCF Done: -669.689416437 Eh
Zero-point correction 0.241423 Eh
Thermal correction to Energy 0.254425 Eh
Thermal correction to Enthalpy 0.255369 Eh
Thermal correction to Gibbs Free Energy 0.202450 Eh
Sum of electronic and zero-point Energies -669.447993 Eh
Sum of electronic and thermal Energies -669.434992 Eh
Sum of electronic and thermal Enthalpies -669.434048 Eh
Sum of electronic and thermal Free Energies -669.486967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6642 0.9407 -0.6834 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4910 -99.8019 -82.1387 0.5534 2.5131 -5.3592

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