GENERAL INFO

Title: 000151041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99524
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: -555.010181766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3049 -1.0934 -1.6667 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8087 -62.9904 -82.8643 5.3018 1.1932 -3.5063

JOB |

Energies

Energy Value Units
SCF Done: -555.010167220 Eh
Zero-point correction 0.192234 Eh
Thermal correction to Energy 0.203741 Eh
Thermal correction to Enthalpy 0.204685 Eh
Thermal correction to Gibbs Free Energy 0.155119 Eh
Sum of electronic and zero-point Energies -554.817933 Eh
Sum of electronic and thermal Energies -554.806426 Eh
Sum of electronic and thermal Enthalpies -554.805482 Eh
Sum of electronic and thermal Free Energies -554.855048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3878 -0.8649 1.6840 3.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3014 -63.6779 -83.0542 -5.0241 0.8001 3.2340

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