GENERAL INFO

Title: 000161977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.065003206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3491 1.2135 -1.0621 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9412 -66.5390 -76.8360 1.7923 1.1503 5.6437

JOB |

Energies

Energy Value Units
SCF Done: -518.065008359 Eh
Zero-point correction 0.207759 Eh
Thermal correction to Energy 0.218593 Eh
Thermal correction to Enthalpy 0.219537 Eh
Thermal correction to Gibbs Free Energy 0.171674 Eh
Sum of electronic and zero-point Energies -517.857249 Eh
Sum of electronic and thermal Energies -517.846415 Eh
Sum of electronic and thermal Enthalpies -517.845471 Eh
Sum of electronic and thermal Free Energies -517.893334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3886 1.1670 -1.0996 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8216 -66.2987 -77.2552 1.5931 1.2692 5.2983

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