GENERAL INFO

Title: 000085092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -973.320030505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1988 1.3392 -1.9314 2.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8009 -119.7330 -110.8970 6.2092 -5.6072 -3.6004

JOB |

Energies

Energy Value Units
SCF Done: -973.320127139 Eh
Zero-point correction 0.291004 Eh
Thermal correction to Energy 0.311429 Eh
Thermal correction to Enthalpy 0.312373 Eh
Thermal correction to Gibbs Free Energy 0.237885 Eh
Sum of electronic and zero-point Energies -973.029123 Eh
Sum of electronic and thermal Energies -973.008698 Eh
Sum of electronic and thermal Enthalpies -973.007754 Eh
Sum of electronic and thermal Free Energies -973.082242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1497 1.1987 -2.0497 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0193 -120.2457 -110.3955 5.9292 -6.1831 -2.8027

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