GENERAL INFO

Title: 000240598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -553.051743003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6455 3.9815 0.4398 4.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7585 -73.5692 -65.2539 7.3139 3.1997 -6.5744

JOB |

Energies

Energy Value Units
SCF Done: -553.051747380 Eh
Zero-point correction 0.172501 Eh
Thermal correction to Energy 0.185571 Eh
Thermal correction to Enthalpy 0.186516 Eh
Thermal correction to Gibbs Free Energy 0.132195 Eh
Sum of electronic and zero-point Energies -552.879247 Eh
Sum of electronic and thermal Energies -552.866176 Eh
Sum of electronic and thermal Enthalpies -552.865232 Eh
Sum of electronic and thermal Free Energies -552.919552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5856 -3.8818 -1.0250 4.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0097 -77.4151 -62.1050 8.6766 -0.8591 1.2117

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