GENERAL INFO

Title: 000179400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -974.246372767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1755 0.7113 -0.2356 3.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4026 -120.9702 -126.3214 -5.2831 2.6323 7.0283

JOB |

Energies

Energy Value Units
SCF Done: -974.246359260 Eh
Zero-point correction 0.302703 Eh
Thermal correction to Energy 0.319133 Eh
Thermal correction to Enthalpy 0.320077 Eh
Thermal correction to Gibbs Free Energy 0.259607 Eh
Sum of electronic and zero-point Energies -973.943656 Eh
Sum of electronic and thermal Energies -973.927226 Eh
Sum of electronic and thermal Enthalpies -973.926282 Eh
Sum of electronic and thermal Free Energies -973.986752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1556 0.8018 -0.2130 3.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5142 -121.6799 -125.9168 -5.4125 2.2272 7.2166

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