GENERAL INFO

Title: 000276582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -897.006059951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 1.5352 -3.6166 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8646 -114.4712 -126.4490 2.8329 1.7894 -1.5218

JOB |

Energies

Energy Value Units
SCF Done: -897.006065836 Eh
Zero-point correction 0.263433 Eh
Thermal correction to Energy 0.282454 Eh
Thermal correction to Enthalpy 0.283398 Eh
Thermal correction to Gibbs Free Energy 0.212231 Eh
Sum of electronic and zero-point Energies -896.742633 Eh
Sum of electronic and thermal Energies -896.723612 Eh
Sum of electronic and thermal Enthalpies -896.722668 Eh
Sum of electronic and thermal Free Energies -896.793835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 1.7111 -3.5074 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2013 -113.2080 -126.8916 5.8977 2.2936 -0.0118

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