GENERAL INFO

Title: 000035435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.735415422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 -4.0977 0.0035 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1991 -88.3832 -103.1700 -12.9811 7.2735 4.5298

JOB |

Energies

Energy Value Units
SCF Done: -745.735423855 Eh
Zero-point correction 0.250066 Eh
Thermal correction to Energy 0.266237 Eh
Thermal correction to Enthalpy 0.267181 Eh
Thermal correction to Gibbs Free Energy 0.204539 Eh
Sum of electronic and zero-point Energies -745.485358 Eh
Sum of electronic and thermal Energies -745.469187 Eh
Sum of electronic and thermal Enthalpies -745.468243 Eh
Sum of electronic and thermal Free Energies -745.530885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 4.0832 0.3353 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2455 -89.1970 -102.2376 12.6669 -6.6380 5.0686

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