GENERAL INFO

Title: 000056197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2
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: -555.193841439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2291 0.8255 -1.9699 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1738 -65.3917 -72.2754 9.3033 -7.1242 -2.8282

JOB |

Energies

Energy Value Units
SCF Done: -555.193914359 Eh
Zero-point correction 0.205393 Eh
Thermal correction to Energy 0.218207 Eh
Thermal correction to Enthalpy 0.219152 Eh
Thermal correction to Gibbs Free Energy 0.164775 Eh
Sum of electronic and zero-point Energies -554.988521 Eh
Sum of electronic and thermal Energies -554.975707 Eh
Sum of electronic and thermal Enthalpies -554.974763 Eh
Sum of electronic and thermal Free Energies -555.029140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2831 -0.7861 -1.9786 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6953 -67.0906 -72.0757 9.4261 7.2715 2.3276

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