GENERAL INFO

Title: 000256630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.612489098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6812 -4.5109 -1.7718 5.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7418 -86.0658 -79.4380 10.8784 6.3686 -2.5270

JOB |

Energies

Energy Value Units
SCF Done: -631.612490495 Eh
Zero-point correction 0.233152 Eh
Thermal correction to Energy 0.247011 Eh
Thermal correction to Enthalpy 0.247955 Eh
Thermal correction to Gibbs Free Energy 0.191170 Eh
Sum of electronic and zero-point Energies -631.379339 Eh
Sum of electronic and thermal Energies -631.365480 Eh
Sum of electronic and thermal Enthalpies -631.364535 Eh
Sum of electronic and thermal Free Energies -631.421321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8243 4.4104 -1.8026 5.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6073 -85.2862 -79.9145 11.5195 -6.3952 2.6668

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