GENERAL INFO

Title: 000013489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -688.730954281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3730 4.2652 -0.5964 4.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9349 -97.1030 -97.8039 5.1582 0.3250 2.6213

JOB |

Energies

Energy Value Units
SCF Done: -688.730950032 Eh
Zero-point correction 0.262620 Eh
Thermal correction to Energy 0.278048 Eh
Thermal correction to Enthalpy 0.278993 Eh
Thermal correction to Gibbs Free Energy 0.217414 Eh
Sum of electronic and zero-point Energies -688.468330 Eh
Sum of electronic and thermal Energies -688.452902 Eh
Sum of electronic and thermal Enthalpies -688.451957 Eh
Sum of electronic and thermal Free Energies -688.513536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2563 -4.3153 -0.0425 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5482 -98.2178 -97.0310 -3.5289 -1.0577 2.5493

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