GENERAL INFO

Title: 000035447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24409
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: -670.602656402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7612 2.2488 1.8386 4.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4793 -89.3311 -90.7324 1.6039 -9.7431 5.5424

JOB |

Energies

Energy Value Units
SCF Done: -670.602638398 Eh
Zero-point correction 0.244588 Eh
Thermal correction to Energy 0.260475 Eh
Thermal correction to Enthalpy 0.261419 Eh
Thermal correction to Gibbs Free Energy 0.196371 Eh
Sum of electronic and zero-point Energies -670.358050 Eh
Sum of electronic and thermal Energies -670.342164 Eh
Sum of electronic and thermal Enthalpies -670.341220 Eh
Sum of electronic and thermal Free Energies -670.406268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7698 -2.5441 -1.3784 4.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3620 -87.7579 -92.4003 0.0196 9.4652 4.9775

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