GENERAL INFO

Title: 000084946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.729156729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4774 -2.8191 -0.4480 4.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1354 -54.0434 -59.5219 8.5296 -2.2570 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -440.729162822 Eh
Zero-point correction 0.168110 Eh
Thermal correction to Energy 0.180104 Eh
Thermal correction to Enthalpy 0.181048 Eh
Thermal correction to Gibbs Free Energy 0.129515 Eh
Sum of electronic and zero-point Energies -440.561053 Eh
Sum of electronic and thermal Energies -440.549059 Eh
Sum of electronic and thermal Enthalpies -440.548115 Eh
Sum of electronic and thermal Free Energies -440.599648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3297 2.9633 0.6106 4.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6112 -54.7652 -59.5659 -9.5250 1.4555 0.0458

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