GENERAL INFO

Title: 000130494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -630.375271475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 -3.6387 0.1627 3.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4218 -71.1456 -82.4537 -5.6224 3.2201 1.9181

JOB |

Energies

Energy Value Units
SCF Done: -630.375269737 Eh
Zero-point correction 0.210052 Eh
Thermal correction to Energy 0.223705 Eh
Thermal correction to Enthalpy 0.224649 Eh
Thermal correction to Gibbs Free Energy 0.168589 Eh
Sum of electronic and zero-point Energies -630.165218 Eh
Sum of electronic and thermal Energies -630.151565 Eh
Sum of electronic and thermal Enthalpies -630.150621 Eh
Sum of electronic and thermal Free Energies -630.206681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4842 3.6839 0.0628 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8127 -72.3042 -82.3301 -5.4187 -3.0128 -2.6363

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