GENERAL INFO

Title: 000137180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71200
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: -516.958316184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 -3.5375 -0.0001 3.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0546 -66.0834 -76.3179 4.2619 0.0010 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -516.958305847 Eh
Zero-point correction 0.185165 Eh
Thermal correction to Energy 0.196492 Eh
Thermal correction to Enthalpy 0.197436 Eh
Thermal correction to Gibbs Free Energy 0.147329 Eh
Sum of electronic and zero-point Energies -516.773141 Eh
Sum of electronic and thermal Energies -516.761814 Eh
Sum of electronic and thermal Enthalpies -516.760870 Eh
Sum of electronic and thermal Free Energies -516.810976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2779 -3.5181 -0.0001 3.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2630 -66.2531 -76.3176 3.5866 0.0009 0.0012

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