GENERAL INFO

Title: 000160492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -477.910163693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2557 2.1235 0.7574 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4215 -59.0225 -61.2934 5.4817 -2.1709 0.6594

JOB |

Energies

Energy Value Units
SCF Done: -477.910180930 Eh
Zero-point correction 0.172941 Eh
Thermal correction to Energy 0.183133 Eh
Thermal correction to Enthalpy 0.184077 Eh
Thermal correction to Gibbs Free Energy 0.137089 Eh
Sum of electronic and zero-point Energies -477.737240 Eh
Sum of electronic and thermal Energies -477.727048 Eh
Sum of electronic and thermal Enthalpies -477.726104 Eh
Sum of electronic and thermal Free Energies -477.773092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 -2.0852 0.9299 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1179 -59.5796 -61.3073 5.3811 1.7289 -0.6184

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