GENERAL INFO

Title: 000070349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -610.280384791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6431 -2.4201 1.0068 3.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3649 -88.9272 -78.7574 -3.0958 1.2920 0.5222

JOB |

Energies

Energy Value Units
SCF Done: -610.280390187 Eh
Zero-point correction 0.207311 Eh
Thermal correction to Energy 0.219903 Eh
Thermal correction to Enthalpy 0.220847 Eh
Thermal correction to Gibbs Free Energy 0.166271 Eh
Sum of electronic and zero-point Energies -610.073079 Eh
Sum of electronic and thermal Energies -610.060487 Eh
Sum of electronic and thermal Enthalpies -610.059543 Eh
Sum of electronic and thermal Free Energies -610.114119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 -2.5197 -0.8177 3.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8063 -88.7741 -78.7428 3.3967 0.9059 0.2369

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