GENERAL INFO

Title: 000239613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2
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: -555.209143639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7817 2.9528 0.8862 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0632 -83.4461 -70.6552 -5.8161 -4.5710 -3.0483

JOB |

Energies

Energy Value Units
SCF Done: -555.209142431 Eh
Zero-point correction 0.201777 Eh
Thermal correction to Energy 0.215424 Eh
Thermal correction to Enthalpy 0.216369 Eh
Thermal correction to Gibbs Free Energy 0.160644 Eh
Sum of electronic and zero-point Energies -555.007365 Eh
Sum of electronic and thermal Energies -554.993718 Eh
Sum of electronic and thermal Enthalpies -554.992774 Eh
Sum of electronic and thermal Free Energies -555.048498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 -3.0293 0.3380 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2977 -85.3531 -70.7273 5.7016 1.6164 2.7282

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