GENERAL INFO

Title: 000278282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO4
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: -1012.35616361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2476 3.7897 2.9515 4.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2451 -127.7568 -132.6067 -1.8085 7.1181 -4.3881

JOB |

Energies

Energy Value Units
SCF Done: -1012.35611140 Eh
Zero-point correction 0.307228 Eh
Thermal correction to Energy 0.326692 Eh
Thermal correction to Enthalpy 0.327636 Eh
Thermal correction to Gibbs Free Energy 0.254961 Eh
Sum of electronic and zero-point Energies -1012.048884 Eh
Sum of electronic and thermal Energies -1012.029420 Eh
Sum of electronic and thermal Enthalpies -1012.028475 Eh
Sum of electronic and thermal Free Energies -1012.101150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3711 -4.5029 1.5734 4.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7251 -130.5599 -130.2905 -0.0630 -6.2669 5.2434

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