GENERAL INFO

Title: 000079876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -631.623459925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 2.2544 0.4736 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0228 -84.5011 -86.5626 0.0344 0.0329 -12.0045

JOB |

Energies

Energy Value Units
SCF Done: -631.623453677 Eh
Zero-point correction 0.232212 Eh
Thermal correction to Energy 0.246476 Eh
Thermal correction to Enthalpy 0.247420 Eh
Thermal correction to Gibbs Free Energy 0.190900 Eh
Sum of electronic and zero-point Energies -631.391242 Eh
Sum of electronic and thermal Energies -631.376978 Eh
Sum of electronic and thermal Enthalpies -631.376033 Eh
Sum of electronic and thermal Free Energies -631.432554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -2.2316 0.5716 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0224 -83.5321 -87.5689 0.0043 0.0003 11.8091

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