GENERAL INFO

Title: 000245011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3
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: -937.256149398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8813 -1.1803 2.4016 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9964 -114.2683 -125.8868 5.1314 -0.4408 1.8303

JOB |

Energies

Energy Value Units
SCF Done: -937.256149279 Eh
Zero-point correction 0.301932 Eh
Thermal correction to Energy 0.321237 Eh
Thermal correction to Enthalpy 0.322181 Eh
Thermal correction to Gibbs Free Energy 0.249819 Eh
Sum of electronic and zero-point Energies -936.954217 Eh
Sum of electronic and thermal Energies -936.934913 Eh
Sum of electronic and thermal Enthalpies -936.933969 Eh
Sum of electronic and thermal Free Energies -937.006331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5538 1.1562 -2.6365 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1099 -116.2185 -126.1894 -4.4284 0.3672 0.1299

Report data Creative Commons License
This HTML file Creative Commons License