GENERAL INFO

Title: 000194200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 3
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: -878.376916354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2013 0.8611 1.6002 2.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3058 -121.7838 -107.2299 -15.6215 2.1970 6.2776

JOB |

Energies

Energy Value Units
SCF Done: -878.376930870 Eh
Zero-point correction 0.303010 Eh
Thermal correction to Energy 0.321338 Eh
Thermal correction to Enthalpy 0.322282 Eh
Thermal correction to Gibbs Free Energy 0.253548 Eh
Sum of electronic and zero-point Energies -878.073920 Eh
Sum of electronic and thermal Energies -878.055593 Eh
Sum of electronic and thermal Enthalpies -878.054649 Eh
Sum of electronic and thermal Free Energies -878.123383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0356 -0.2936 -1.9797 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0039 -124.2399 -105.4759 14.8273 2.6306 -0.6926

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