GENERAL INFO

Title: 000107738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -747.138220411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5524 -10.8375 -0.0193 12.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4582 -100.8330 -89.1508 32.7493 -4.1564 6.1627

JOB |

Energies

Energy Value Units
SCF Done: -747.138197016 Eh
Zero-point correction 0.286749 Eh
Thermal correction to Energy 0.303896 Eh
Thermal correction to Enthalpy 0.304840 Eh
Thermal correction to Gibbs Free Energy 0.241737 Eh
Sum of electronic and zero-point Energies -746.851448 Eh
Sum of electronic and thermal Energies -746.834301 Eh
Sum of electronic and thermal Enthalpies -746.833357 Eh
Sum of electronic and thermal Free Energies -746.896460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4330 8.5213 -2.1351 12.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7827 -88.7969 -87.3741 28.3489 -2.0885 -3.5890

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