GENERAL INFO

Title: 000000288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -555.422288077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8555 -3.4447 0.2296 17.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4515 -70.2016 -63.0159 0.5891 1.2285 0.5871

JOB |

Energies

Energy Value Units
SCF Done: -555.422270117 Eh
Zero-point correction 0.218802 Eh
Thermal correction to Energy 0.230849 Eh
Thermal correction to Enthalpy 0.231794 Eh
Thermal correction to Gibbs Free Energy 0.181259 Eh
Sum of electronic and zero-point Energies -555.203468 Eh
Sum of electronic and thermal Energies -555.191421 Eh
Sum of electronic and thermal Enthalpies -555.190476 Eh
Sum of electronic and thermal Free Energies -555.241011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8891 -3.2840 -0.0429 17.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2069 -70.1491 -63.0714 -0.1049 2.0638 0.4877

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