GENERAL INFO

Title: 000143363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78000
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: -669.412507868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2017 -0.0079 0.0250 0.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3648 -94.1393 -89.3140 -1.3264 -0.9987 7.0194

JOB |

Energies

Energy Value Units
SCF Done: -669.412525178 Eh
Zero-point correction 0.222452 Eh
Thermal correction to Energy 0.237104 Eh
Thermal correction to Enthalpy 0.238048 Eh
Thermal correction to Gibbs Free Energy 0.179911 Eh
Sum of electronic and zero-point Energies -669.190073 Eh
Sum of electronic and thermal Energies -669.175422 Eh
Sum of electronic and thermal Enthalpies -669.174477 Eh
Sum of electronic and thermal Free Energies -669.232614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2015 0.0152 -0.0188 0.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2635 -94.7005 -88.8748 0.8390 0.8472 6.7701

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