GENERAL INFO

Title: 000021305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14431
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: -670.498736551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7415 2.9522 -0.3359 3.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4075 -100.3315 -87.6722 0.2071 3.6809 5.0118

JOB |

Energies

Energy Value Units
SCF Done: -670.498708927 Eh
Zero-point correction 0.241819 Eh
Thermal correction to Energy 0.257053 Eh
Thermal correction to Enthalpy 0.257997 Eh
Thermal correction to Gibbs Free Energy 0.198380 Eh
Sum of electronic and zero-point Energies -670.256890 Eh
Sum of electronic and thermal Energies -670.241656 Eh
Sum of electronic and thermal Enthalpies -670.240712 Eh
Sum of electronic and thermal Free Energies -670.300329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2119 -2.6209 -0.3171 3.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3249 -100.7668 -87.5710 -5.2102 -2.5529 -3.5547

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