GENERAL INFO

Title: 000262712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.006365167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 -3.7961 0.1432 3.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6313 -92.3270 -100.9104 -12.5695 0.4722 2.1211

JOB |

Energies

Energy Value Units
SCF Done: -785.006317618 Eh
Zero-point correction 0.276606 Eh
Thermal correction to Energy 0.294404 Eh
Thermal correction to Enthalpy 0.295348 Eh
Thermal correction to Gibbs Free Energy 0.227330 Eh
Sum of electronic and zero-point Energies -784.729712 Eh
Sum of electronic and thermal Energies -784.711913 Eh
Sum of electronic and thermal Enthalpies -784.710969 Eh
Sum of electronic and thermal Free Energies -784.778987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 3.7959 0.2348 3.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1569 -90.3519 -100.7623 -11.3969 -0.5184 0.1651

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