GENERAL INFO

Title: 000010685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -516.954371403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6464 -1.6144 1.6483 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0684 -56.3150 -78.9232 -1.3937 -10.2209 1.6319

JOB |

Energies

Energy Value Units
SCF Done: -516.954364945 Eh
Zero-point correction 0.187441 Eh
Thermal correction to Energy 0.197914 Eh
Thermal correction to Enthalpy 0.198858 Eh
Thermal correction to Gibbs Free Energy 0.150092 Eh
Sum of electronic and zero-point Energies -516.766924 Eh
Sum of electronic and thermal Energies -516.756451 Eh
Sum of electronic and thermal Enthalpies -516.755507 Eh
Sum of electronic and thermal Free Energies -516.804273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 1.6002 1.6761 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2331 -56.3313 -78.8904 -1.9302 10.0231 -1.0391

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