GENERAL INFO

Title: 000183073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 3
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: -554.265985006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1985 0.5921 -0.1274 2.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3136 -64.2339 -64.9744 -0.9276 0.6182 -0.8098

JOB |

Energies

Energy Value Units
SCF Done: -554.265979067 Eh
Zero-point correction 0.202294 Eh
Thermal correction to Energy 0.212387 Eh
Thermal correction to Enthalpy 0.213331 Eh
Thermal correction to Gibbs Free Energy 0.168013 Eh
Sum of electronic and zero-point Energies -554.063685 Eh
Sum of electronic and thermal Energies -554.053592 Eh
Sum of electronic and thermal Enthalpies -554.052648 Eh
Sum of electronic and thermal Free Energies -554.097966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2188 -0.4954 0.1809 2.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0484 -64.3738 -64.9308 1.1583 -0.4441 -0.7852

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