GENERAL INFO

Title: 000029271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22504
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: -630.373605010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1465 3.8269 -1.1316 4.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0950 -65.6814 -81.3403 -4.1001 -1.4832 0.5300

JOB |

Energies

Energy Value Units
SCF Done: -630.373598457 Eh
Zero-point correction 0.209003 Eh
Thermal correction to Energy 0.222823 Eh
Thermal correction to Enthalpy 0.223768 Eh
Thermal correction to Gibbs Free Energy 0.169125 Eh
Sum of electronic and zero-point Energies -630.164596 Eh
Sum of electronic and thermal Energies -630.150775 Eh
Sum of electronic and thermal Enthalpies -630.149831 Eh
Sum of electronic and thermal Free Energies -630.204473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 2.9920 2.6469 4.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8387 -68.2874 -79.0363 4.6482 0.4904 5.5629

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