GENERAL INFO

Title: 000088632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.222963780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3027 -0.0273 -1.2647 6.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5336 -73.3195 -79.2897 0.0413 2.7473 -0.1576

JOB |

Energies

Energy Value Units
SCF Done: -593.222966363 Eh
Zero-point correction 0.211403 Eh
Thermal correction to Energy 0.224244 Eh
Thermal correction to Enthalpy 0.225188 Eh
Thermal correction to Gibbs Free Energy 0.170381 Eh
Sum of electronic and zero-point Energies -593.011564 Eh
Sum of electronic and thermal Energies -592.998722 Eh
Sum of electronic and thermal Enthalpies -592.997778 Eh
Sum of electronic and thermal Free Energies -593.052586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2995 0.0034 -1.2807 6.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3316 -73.3153 -79.2200 -0.0077 2.7617 0.0129

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