GENERAL INFO

Title: 000073345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 4
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: -744.772121057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0516 0.6300 0.8912 2.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6066 -79.6983 -94.9785 2.1837 -2.2647 0.2193

JOB |

Energies

Energy Value Units
SCF Done: -744.772095436 Eh
Zero-point correction 0.241053 Eh
Thermal correction to Energy 0.257074 Eh
Thermal correction to Enthalpy 0.258018 Eh
Thermal correction to Gibbs Free Energy 0.196380 Eh
Sum of electronic and zero-point Energies -744.531043 Eh
Sum of electronic and thermal Energies -744.515021 Eh
Sum of electronic and thermal Enthalpies -744.514077 Eh
Sum of electronic and thermal Free Energies -744.575716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9210 -0.7062 1.1008 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6402 -79.5063 -95.3354 1.8774 1.3909 -1.0401

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