GENERAL INFO

Title: 000097763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -554.977209631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8278 -4.0702 4.0944 6.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0307 -89.8516 -72.3043 1.1731 -8.7950 4.6083

JOB |

Energies

Energy Value Units
SCF Done: -554.977199478 Eh
Zero-point correction 0.188750 Eh
Thermal correction to Energy 0.201450 Eh
Thermal correction to Enthalpy 0.202394 Eh
Thermal correction to Gibbs Free Energy 0.148046 Eh
Sum of electronic and zero-point Energies -554.788449 Eh
Sum of electronic and thermal Energies -554.775749 Eh
Sum of electronic and thermal Enthalpies -554.774805 Eh
Sum of electronic and thermal Free Energies -554.829153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6044 -5.2817 -2.4901 6.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7359 -91.6832 -71.7266 -3.3398 -7.4132 2.1997

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