GENERAL INFO

Title: 000035433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -784.976895856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 6.0486 -1.2891 6.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4257 -107.8532 -103.6757 20.2955 -4.2829 -5.1626

JOB |

Energies

Energy Value Units
SCF Done: -784.976902115 Eh
Zero-point correction 0.278356 Eh
Thermal correction to Energy 0.295567 Eh
Thermal correction to Enthalpy 0.296512 Eh
Thermal correction to Gibbs Free Energy 0.230943 Eh
Sum of electronic and zero-point Energies -784.698546 Eh
Sum of electronic and thermal Energies -784.681335 Eh
Sum of electronic and thermal Enthalpies -784.680390 Eh
Sum of electronic and thermal Free Energies -784.745959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7591 5.9941 -1.2043 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1598 -106.8639 -103.8551 19.4343 -3.3643 -5.2800

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