GENERAL INFO

Title: 000248580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.978176215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7070 2.2795 0.4484 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8347 -64.6818 -73.5092 -10.5220 -1.1254 -1.4772

JOB |

Energies

Energy Value Units
SCF Done: -516.978180004 Eh
Zero-point correction 0.188964 Eh
Thermal correction to Energy 0.198728 Eh
Thermal correction to Enthalpy 0.199672 Eh
Thermal correction to Gibbs Free Energy 0.153467 Eh
Sum of electronic and zero-point Energies -516.789216 Eh
Sum of electronic and thermal Energies -516.779452 Eh
Sum of electronic and thermal Enthalpies -516.778508 Eh
Sum of electronic and thermal Free Energies -516.824713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6946 2.3300 0.1853 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3232 -65.2168 -73.2908 -10.7585 -0.2764 -1.0469

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