GENERAL INFO

Title: 000033371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21876
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: -745.698772466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6311 3.7574 -0.6776 6.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5014 -83.1977 -99.1154 -2.4492 0.6025 -1.3156

JOB |

Energies

Energy Value Units
SCF Done: -745.698764034 Eh
Zero-point correction 0.246709 Eh
Thermal correction to Energy 0.263816 Eh
Thermal correction to Enthalpy 0.264760 Eh
Thermal correction to Gibbs Free Energy 0.200767 Eh
Sum of electronic and zero-point Energies -745.452055 Eh
Sum of electronic and thermal Energies -745.434948 Eh
Sum of electronic and thermal Enthalpies -745.434004 Eh
Sum of electronic and thermal Free Energies -745.497997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6214 -3.8315 0.0104 6.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7264 -83.1525 -99.1928 2.7018 -0.0420 -0.0030

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