GENERAL INFO

Title: 000116947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -668.669707014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7758 0.0771 0.1600 0.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1559 -84.6159 -78.7224 4.8838 -2.0118 -1.4605

JOB |

Energies

Energy Value Units
SCF Done: -668.669706910 Eh
Zero-point correction 0.229072 Eh
Thermal correction to Energy 0.244581 Eh
Thermal correction to Enthalpy 0.245526 Eh
Thermal correction to Gibbs Free Energy 0.182959 Eh
Sum of electronic and zero-point Energies -668.440635 Eh
Sum of electronic and thermal Energies -668.425126 Eh
Sum of electronic and thermal Enthalpies -668.424181 Eh
Sum of electronic and thermal Free Energies -668.486748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7796 -0.1280 0.0979 0.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7256 -84.8679 -78.1223 4.1373 3.9726 -0.3692

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