GENERAL INFO

Title: 000186467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112489
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: -784.971611637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8582 2.9227 -1.7798 5.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6110 -100.9931 -107.0815 -6.4615 -4.6850 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -784.971596324 Eh
Zero-point correction 0.274005 Eh
Thermal correction to Energy 0.291990 Eh
Thermal correction to Enthalpy 0.292934 Eh
Thermal correction to Gibbs Free Energy 0.226807 Eh
Sum of electronic and zero-point Energies -784.697592 Eh
Sum of electronic and thermal Energies -784.679606 Eh
Sum of electronic and thermal Enthalpies -784.678662 Eh
Sum of electronic and thermal Free Energies -784.744789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9759 -2.8078 -1.7035 5.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3423 -100.2774 -107.1493 -7.1555 4.2591 0.2771

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