GENERAL INFO

Title: 000150693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -897.051871909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6888 3.0072 -0.8880 3.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0637 -98.3774 -115.2955 -5.1518 -0.4431 -5.5421

JOB |

Energies

Energy Value Units
SCF Done: -897.051895503 Eh
Zero-point correction 0.265422 Eh
Thermal correction to Energy 0.283821 Eh
Thermal correction to Enthalpy 0.284765 Eh
Thermal correction to Gibbs Free Energy 0.217192 Eh
Sum of electronic and zero-point Energies -896.786474 Eh
Sum of electronic and thermal Energies -896.768075 Eh
Sum of electronic and thermal Enthalpies -896.767131 Eh
Sum of electronic and thermal Free Energies -896.834704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8698 -2.7913 -1.1800 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0209 -100.2003 -114.1863 -4.2428 -0.3148 6.9329

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