GENERAL INFO

Title: 000115727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -823.092219688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 1.9411 1.1295 2.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8404 -103.1871 -115.0524 2.8733 0.3108 -8.9153

JOB |

Energies

Energy Value Units
SCF Done: -823.092237002 Eh
Zero-point correction 0.283956 Eh
Thermal correction to Energy 0.301482 Eh
Thermal correction to Enthalpy 0.302426 Eh
Thermal correction to Gibbs Free Energy 0.236460 Eh
Sum of electronic and zero-point Energies -822.808281 Eh
Sum of electronic and thermal Energies -822.790755 Eh
Sum of electronic and thermal Enthalpies -822.789811 Eh
Sum of electronic and thermal Free Energies -822.855777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0110 1.8602 1.1508 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5224 -102.3663 -115.2991 2.9585 1.1762 -8.6502

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