GENERAL INFO

Title: 000223465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.923982193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3774 2.0385 -0.7933 4.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8383 -63.3254 -59.5064 3.8702 -1.1330 0.4516

JOB |

Energies

Energy Value Units
SCF Done: -478.923938426 Eh
Zero-point correction 0.180739 Eh
Thermal correction to Energy 0.191182 Eh
Thermal correction to Enthalpy 0.192126 Eh
Thermal correction to Gibbs Free Energy 0.143621 Eh
Sum of electronic and zero-point Energies -478.743199 Eh
Sum of electronic and thermal Energies -478.732757 Eh
Sum of electronic and thermal Enthalpies -478.731813 Eh
Sum of electronic and thermal Free Energies -478.780317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7712 -1.3534 -0.3695 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2674 -61.0387 -60.5638 0.6027 -0.3334 -1.5189

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