GENERAL INFO

Title: 000038321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24973
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: -670.594795676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8029 0.7402 -0.7835 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8192 -86.7981 -89.7112 -5.2329 7.1253 0.6641

JOB |

Energies

Energy Value Units
SCF Done: -670.594808235 Eh
Zero-point correction 0.244170 Eh
Thermal correction to Energy 0.259727 Eh
Thermal correction to Enthalpy 0.260671 Eh
Thermal correction to Gibbs Free Energy 0.198243 Eh
Sum of electronic and zero-point Energies -670.350639 Eh
Sum of electronic and thermal Energies -670.335081 Eh
Sum of electronic and thermal Enthalpies -670.334137 Eh
Sum of electronic and thermal Free Energies -670.396565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8287 -0.9834 0.2170 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2678 -87.8943 -88.1015 8.4336 -2.6434 1.6005

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