GENERAL INFO

Title: 000079648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51243
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: -1012.38850568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9578 -0.4135 -2.2977 3.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3844 -110.6342 -124.3174 4.1655 3.8540 -0.1833

JOB |

Energies

Energy Value Units
SCF Done: -1012.38842502 Eh
Zero-point correction 0.306373 Eh
Thermal correction to Energy 0.326676 Eh
Thermal correction to Enthalpy 0.327620 Eh
Thermal correction to Gibbs Free Energy 0.251762 Eh
Sum of electronic and zero-point Energies -1012.082052 Eh
Sum of electronic and thermal Energies -1012.061749 Eh
Sum of electronic and thermal Enthalpies -1012.060805 Eh
Sum of electronic and thermal Free Energies -1012.136663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9594 0.2686 -2.3174 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7745 -109.9618 -124.3784 -0.5789 -3.9507 0.9844

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