GENERAL INFO

Title: 000055035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34456
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: -610.241741539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4584 -1.6739 -0.6887 6.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0112 -80.8483 -79.0061 1.0711 -7.0176 -4.5215

JOB |

Energies

Energy Value Units
SCF Done: -610.241725537 Eh
Zero-point correction 0.207138 Eh
Thermal correction to Energy 0.219934 Eh
Thermal correction to Enthalpy 0.220878 Eh
Thermal correction to Gibbs Free Energy 0.165992 Eh
Sum of electronic and zero-point Energies -610.034588 Eh
Sum of electronic and thermal Energies -610.021792 Eh
Sum of electronic and thermal Enthalpies -610.020848 Eh
Sum of electronic and thermal Free Energies -610.075734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4709 1.4824 0.9565 6.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8280 -84.0198 -76.0105 -4.8419 5.4699 -2.3304

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