GENERAL INFO

Title: 000035427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 5
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: -974.477651066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8671 -3.4063 -1.7349 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4243 -117.7337 -118.1453 2.5638 9.6752 2.3833

JOB |

Energies

Energy Value Units
SCF Done: -974.477651924 Eh
Zero-point correction 0.310832 Eh
Thermal correction to Energy 0.333376 Eh
Thermal correction to Enthalpy 0.334320 Eh
Thermal correction to Gibbs Free Energy 0.256888 Eh
Sum of electronic and zero-point Energies -974.166820 Eh
Sum of electronic and thermal Energies -974.144276 Eh
Sum of electronic and thermal Enthalpies -974.143332 Eh
Sum of electronic and thermal Free Energies -974.220764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7822 3.3840 -1.9950 6.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8902 -118.2556 -117.6384 2.0459 -8.5798 -2.8286

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