GENERAL INFO

Title: 000203309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.444883907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5847 0.7313 -2.5588 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3554 -98.3500 -82.5353 -10.1035 2.5444 -4.2007

JOB |

Energies

Energy Value Units
SCF Done: -669.444905519 Eh
Zero-point correction 0.225475 Eh
Thermal correction to Energy 0.238540 Eh
Thermal correction to Enthalpy 0.239484 Eh
Thermal correction to Gibbs Free Energy 0.185399 Eh
Sum of electronic and zero-point Energies -669.219431 Eh
Sum of electronic and thermal Energies -669.206366 Eh
Sum of electronic and thermal Enthalpies -669.205422 Eh
Sum of electronic and thermal Free Energies -669.259506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -0.7921 2.7327 3.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9624 -97.2053 -83.9649 7.5213 7.9158 -4.6727

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