GENERAL INFO

Title: 000027703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18343
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: -785.023072949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6539 -1.8899 1.3257 2.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6530 -91.0666 -105.6081 -3.4397 7.0589 -1.4568

JOB |

Energies

Energy Value Units
SCF Done: -785.023031790 Eh
Zero-point correction 0.278036 Eh
Thermal correction to Energy 0.294933 Eh
Thermal correction to Enthalpy 0.295877 Eh
Thermal correction to Gibbs Free Energy 0.233722 Eh
Sum of electronic and zero-point Energies -784.744995 Eh
Sum of electronic and thermal Energies -784.728099 Eh
Sum of electronic and thermal Enthalpies -784.727154 Eh
Sum of electronic and thermal Free Energies -784.789310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1751 -1.9624 -1.3698 2.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4694 -92.3397 -105.7336 0.2721 6.6962 0.0133

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