GENERAL INFO

Title: 000193672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.069357564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 2.1633 -0.3910 2.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0671 -66.5040 -79.1319 -0.6374 0.3025 3.0774

JOB |

Energies

Energy Value Units
SCF Done: -592.069328474 Eh
Zero-point correction 0.189991 Eh
Thermal correction to Energy 0.202033 Eh
Thermal correction to Enthalpy 0.202977 Eh
Thermal correction to Gibbs Free Energy 0.152156 Eh
Sum of electronic and zero-point Energies -591.879337 Eh
Sum of electronic and thermal Energies -591.867295 Eh
Sum of electronic and thermal Enthalpies -591.866351 Eh
Sum of electronic and thermal Free Energies -591.917172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 2.1527 0.5250 2.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4673 -66.4748 -79.0309 0.3667 -1.7667 -1.8791

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