GENERAL INFO

Title: 000003818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1053.95276854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4388 -1.6026 3.6786 4.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3100 -128.5204 -141.7229 10.0119 -22.6977 -7.7178

JOB |

Energies

Energy Value Units
SCF Done: -1053.95279956 Eh
Zero-point correction 0.376002 Eh
Thermal correction to Energy 0.399790 Eh
Thermal correction to Enthalpy 0.400734 Eh
Thermal correction to Gibbs Free Energy 0.318643 Eh
Sum of electronic and zero-point Energies -1053.576798 Eh
Sum of electronic and thermal Energies -1053.553009 Eh
Sum of electronic and thermal Enthalpies -1053.552065 Eh
Sum of electronic and thermal Free Energies -1053.634157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4571 -2.2640 -3.2993 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8413 -126.2599 -143.4546 -14.0835 -20.7454 4.9626

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