GENERAL INFO

Title: 000015205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.554316407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9448 3.0240 -0.3300 3.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9430 -77.0297 -77.1589 -4.3129 -2.7773 -3.8287

JOB |

Energies

Energy Value Units
SCF Done: -593.554323756 Eh
Zero-point correction 0.225771 Eh
Thermal correction to Energy 0.240089 Eh
Thermal correction to Enthalpy 0.241033 Eh
Thermal correction to Gibbs Free Energy 0.182564 Eh
Sum of electronic and zero-point Energies -593.328553 Eh
Sum of electronic and thermal Energies -593.314235 Eh
Sum of electronic and thermal Enthalpies -593.313291 Eh
Sum of electronic and thermal Free Energies -593.371760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1066 2.9318 -0.0010 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8039 -76.5087 -77.8246 -3.1087 -3.0888 -4.0657

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