GENERAL INFO

Title: 000058209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -670.588420052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0412 1.2364 0.5066 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5772 -87.8764 -82.9750 -10.0939 -2.8804 -1.4934

JOB |

Energies

Energy Value Units
SCF Done: -670.588414635 Eh
Zero-point correction 0.246703 Eh
Thermal correction to Energy 0.260907 Eh
Thermal correction to Enthalpy 0.261851 Eh
Thermal correction to Gibbs Free Energy 0.203933 Eh
Sum of electronic and zero-point Energies -670.341711 Eh
Sum of electronic and thermal Energies -670.327508 Eh
Sum of electronic and thermal Enthalpies -670.326564 Eh
Sum of electronic and thermal Free Energies -670.384481 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 1.2276 0.5197 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3034 -87.6573 -83.1099 -9.6576 -3.2096 -1.6679

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