GENERAL INFO

Title: 000094416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61769
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: -516.958958169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2774 -0.0544 0.3888 4.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2505 -68.0910 -69.4578 0.2381 -1.3047 -4.5752

JOB |

Energies

Energy Value Units
SCF Done: -516.958981383 Eh
Zero-point correction 0.184146 Eh
Thermal correction to Energy 0.195217 Eh
Thermal correction to Enthalpy 0.196162 Eh
Thermal correction to Gibbs Free Energy 0.146391 Eh
Sum of electronic and zero-point Energies -516.774835 Eh
Sum of electronic and thermal Energies -516.763764 Eh
Sum of electronic and thermal Enthalpies -516.762820 Eh
Sum of electronic and thermal Free Energies -516.812590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2861 0.2839 -0.0083 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9752 -64.1410 -73.3410 0.9065 -0.0504 -0.2951

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