GENERAL INFO

Title: 000245779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152172
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: -745.738423167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 -0.0492 1.0663 2.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6857 -105.0041 -97.0314 0.1415 -4.4833 1.4622

JOB |

Energies

Energy Value Units
SCF Done: -745.738469896 Eh
Zero-point correction 0.251093 Eh
Thermal correction to Energy 0.265449 Eh
Thermal correction to Enthalpy 0.266393 Eh
Thermal correction to Gibbs Free Energy 0.209582 Eh
Sum of electronic and zero-point Energies -745.487377 Eh
Sum of electronic and thermal Energies -745.473021 Eh
Sum of electronic and thermal Enthalpies -745.472077 Eh
Sum of electronic and thermal Free Energies -745.528887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6526 0.2700 -0.9696 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8234 -105.2464 -96.9362 -0.7354 4.1712 -0.6545

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