GENERAL INFO

Title: 000275770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.787059843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0507 1.5331 0.1964 1.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9510 -88.4701 -95.6569 17.3874 1.6901 2.3673

JOB |

Energies

Energy Value Units
SCF Done: -745.787000694 Eh
Zero-point correction 0.247643 Eh
Thermal correction to Energy 0.265118 Eh
Thermal correction to Enthalpy 0.266062 Eh
Thermal correction to Gibbs Free Energy 0.199822 Eh
Sum of electronic and zero-point Energies -745.539358 Eh
Sum of electronic and thermal Energies -745.521883 Eh
Sum of electronic and thermal Enthalpies -745.520939 Eh
Sum of electronic and thermal Free Energies -745.587179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9591 -1.5986 0.1274 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0832 -90.3743 -95.9755 17.5553 0.4570 -0.7257

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