GENERAL INFO

Title: 000039043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24592
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: -592.106085907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2042 -3.4215 0.9888 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9705 -84.7933 -72.6502 -9.8874 2.3262 0.3859

JOB |

Energies

Energy Value Units
SCF Done: -592.106095646 Eh
Zero-point correction 0.190559 Eh
Thermal correction to Energy 0.201910 Eh
Thermal correction to Enthalpy 0.202855 Eh
Thermal correction to Gibbs Free Energy 0.151895 Eh
Sum of electronic and zero-point Energies -591.915537 Eh
Sum of electronic and thermal Energies -591.904185 Eh
Sum of electronic and thermal Enthalpies -591.903241 Eh
Sum of electronic and thermal Free Energies -591.954200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1489 -2.8133 2.2133 3.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4626 -82.8824 -75.7558 -8.0376 5.3909 5.2341

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