GENERAL INFO

Title: 000158983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 4
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: -1012.31661851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9660 6.5996 1.0585 7.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2244 -144.7883 -125.7564 -7.1284 0.4503 -3.7105

JOB |

Energies

Energy Value Units
SCF Done: -1012.31659117 Eh
Zero-point correction 0.308285 Eh
Thermal correction to Energy 0.326275 Eh
Thermal correction to Enthalpy 0.327220 Eh
Thermal correction to Gibbs Free Energy 0.262116 Eh
Sum of electronic and zero-point Energies -1012.008306 Eh
Sum of electronic and thermal Energies -1011.990316 Eh
Sum of electronic and thermal Enthalpies -1011.989372 Eh
Sum of electronic and thermal Free Energies -1012.054475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8822 -6.5860 -1.3387 7.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3233 -145.4103 -126.1680 7.1657 -0.0685 -4.7332

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